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Phenylpropanoids and polyketides

Phenylpropaniods are organic compounds characterized by having an aromatic ring and a three-carbon propene tail. Polyketides are compounds characterized by having two or more carbonyl functional groups connected with a single carbon atom.
Cinnamaldehydes (34)
Cinnamic acids and derivatives (284)
Cinnamyl alcohols (14)
Coumarins and derivatives (2)
Diarylheptanoids (5)
Flavonoids (2)
Linear 1 3-diarylpropanoids (41)
Macrolide lactams (3)
Phenylpropanoic acids (2)
Stilbenes (12)
Tetracyclines (3)

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Keyword Search:
1 – 15 of 178 results
1

(E)-3,4-Dihydroxybenzylideneacetone, 97%

CAS: 123694-03-1 Molecular Formula: C10H10O3 Molecular Weight (g/mol): 178.187 MDL Number: MFCD00916691 InChI Key: YIFZKRGUGKLILR-UHFFFAOYSA-N Synonym: 3-buten-2-one,4-3,4-dihydroxyphenyl-, 3e,3,4-dihydroxybenzalacetone,acmc-20dpit PubChem CID: 53446072 IUPAC Name: 4-(3,4-dihydroxyphenyl)but-3-en-2-one SMILES: CC(=O)C=CC1=CC(=C(C=C1)O)O

PubChem CID 53446072
CAS 123694-03-1
Molecular Weight (g/mol) 178.187
MDL Number MFCD00916691
SMILES CC(=O)C=CC1=CC(=C(C=C1)O)O
Synonym 3-buten-2-one,4-3,4-dihydroxyphenyl-, 3e,3,4-dihydroxybenzalacetone,acmc-20dpit
IUPAC Name 4-(3,4-dihydroxyphenyl)but-3-en-2-one
InChI Key YIFZKRGUGKLILR-UHFFFAOYSA-N
Molecular Formula C10H10O3
2

alpha-Methylcinnamaldehyde, predominantly (E), 97%

CAS: 101-39-3 Molecular Formula: C10H10O Molecular Weight (g/mol): 146.19 MDL Number: MFCD00006976 InChI Key: VLUMOWNVWOXZAU-CLFYSBASSA-N Synonym: alpha-methylcinnamaldehyde,a-methylcinnamaldehyde,2-propenal, 2-methyl-3-phenyl,2-methyl-3-phenylprop-2-enal,e-2-methyl-3-phenylpropenal,2-methyl-3-phenylacrylaldehyde,e-2-methyl-3-phenylacrylaldehyde,2-methyl-3-phenyl-2-propenal,2-methyl-3-phenylacrolein,alpha-methyl-trans-cinnamaldehyde PubChem CID: 5372813 SMILES: C\C(C=O)=C\C1=CC=CC=C1

PubChem CID 5372813
CAS 101-39-3
Molecular Weight (g/mol) 146.19
MDL Number MFCD00006976
SMILES C\C(C=O)=C\C1=CC=CC=C1
Synonym alpha-methylcinnamaldehyde,a-methylcinnamaldehyde,2-propenal, 2-methyl-3-phenyl,2-methyl-3-phenylprop-2-enal,e-2-methyl-3-phenylpropenal,2-methyl-3-phenylacrylaldehyde,e-2-methyl-3-phenylacrylaldehyde,2-methyl-3-phenyl-2-propenal,2-methyl-3-phenylacrolein,alpha-methyl-trans-cinnamaldehyde
InChI Key VLUMOWNVWOXZAU-CLFYSBASSA-N
Molecular Formula C10H10O
3

(E,E)-Bisdemethoxycurcumin, TRC

CAS: 33171-05-0 Molecular Formula: C19 H16 O4 Molecular Weight (g/mol): 308.33 Synonym: 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (1E,6E)-,1,6-Heptadiene-3,5-dione, 1,7-bis(p-hydroxyphenyl)-, (E,E)- (8CI),(1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione,Bisdemethoxycurcumin,Bisdesmethoxycurcumin,Curcumin III,Didemethoxycurcumin IUPAC Name: (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione SMILES: Oc1ccc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)cc1

CAS 33171-05-0
Molecular Weight (g/mol) 308.33
SMILES Oc1ccc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)cc1
Synonym 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (1E,6E)-,1,6-Heptadiene-3,5-dione, 1,7-bis(p-hydroxyphenyl)-, (E,E)- (8CI),(1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione,Bisdemethoxycurcumin,Bisdesmethoxycurcumin,Curcumin III,Didemethoxycurcumin
IUPAC Name (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Molecular Formula C19 H16 O4
4

E-4-(Dimethylamino)cinnamaldehyde, TRC

CAS: 20432-35-3 Molecular Formula: C11H13NO Molecular Weight (g/mol): 175.23 Synonym: 4-(Dimethylamino)-trans-cinnamaldehyde,(E)-3-[4-(Dimethylamino)phenyl]-2-propenal,(E)-3-(4-Dimethylaminophenyl)-prop-2-enal,trans-p-(Dimethylamino)cinnamaldehyde SMILES: CN(C)c1ccc(\C=C\C=O)cc1

CAS 20432-35-3
Molecular Weight (g/mol) 175.23
SMILES CN(C)c1ccc(\C=C\C=O)cc1
Synonym 4-(Dimethylamino)-trans-cinnamaldehyde,(E)-3-[4-(Dimethylamino)phenyl]-2-propenal,(E)-3-(4-Dimethylaminophenyl)-prop-2-enal,trans-p-(Dimethylamino)cinnamaldehyde
Molecular Formula C11H13NO
5

(E)-3-(3-(Trifluoromethyl)phenyl)acrylaldehyde (>90%), TRC

CAS: 262268-58-6 Molecular Formula: C10H7F3O Molecular Weight (g/mol): 200.16 Synonym: (2E)-3-[3-(Trifluoromethyl)phenyl]-2-propenal,(2E)-3-[3-(Trifluoromethyl)phenyl]prop-2-enal IUPAC Name: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enal SMILES: FC(F)(F)c1cccc(\C=C\C=O)c1

CAS 262268-58-6
Molecular Weight (g/mol) 200.16
SMILES FC(F)(F)c1cccc(\C=C\C=O)c1
Synonym (2E)-3-[3-(Trifluoromethyl)phenyl]-2-propenal,(2E)-3-[3-(Trifluoromethyl)phenyl]prop-2-enal
IUPAC Name (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enal
Molecular Formula C10H7F3O
7

(E/Z)-FK-506 26,28-Allylic Ester Rearrangement Impurity (>90%), TRC

CAS: 131944-48-4 Molecular Formula: C44 H69 N O12 Molecular Weight (g/mol): 804.02 Synonym: 17,21-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclopentacosine-1,9,22,23(6H,25H)-tetrone, 7,8,10,13,14,15,16,17,18,19,20,21,26,27,28,28a-hexadecahydro-7,21-dihydroxy-3-(4-hydroxy-3-methoxycyclohexyl)-16,18-dimethoxy-4,6,12,14,20-pentamethyl-10-(2-propenyl)-, [3R-[3R*(1R*,3R*,4R*),4E,6S*,7S*,10R*,11E,14S*,16S*,17R*,18S*,20R*,21R*,28aS*]]- (9CI),FK506-A,[3R-[3R*(1R*,3R*,4R*),4E,6S*,7S*,10R*,11E,14S*,16S*,17R*,18S*,20R*,21R*,28aS*]]-7,8,10,13,14,15,16,17,18,19,20,21,26,27,28,28a-Hexadecahydro-7,21-dihydroxy-3-(4-hydroxy-3-methoxycyclohexyl)-16,18-dimethoxy-4,6,12,14,20-pentamethyl-10-(2-propenyl)-17,21-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclopentacosine-1,9,22,23(6H,25H)-tetrone,Tacrolimus Impurity D,(E/Z)-FK-506 26,28-Allylic Ester Rearrangement Impurity SMILES: CO[C@@H]1C[C@@H](CC[C@H]1O)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@@H](C)\C=C\2/C)\C)OC)[C@H](C[C@H]4C)OC

CAS 131944-48-4
Molecular Weight (g/mol) 804.02
SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@@H](C)\C=C\2/C)\C)OC)[C@H](C[C@H]4C)OC
Synonym 17,21-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclopentacosine-1,9,22,23(6H,25H)-tetrone, 7,8,10,13,14,15,16,17,18,19,20,21,26,27,28,28a-hexadecahydro-7,21-dihydroxy-3-(4-hydroxy-3-methoxycyclohexyl)-16,18-dimethoxy-4,6,12,14,20-pentamethyl-10-(2-propenyl)-, [3R-[3R*(1R*,3R*,4R*),4E,6S*,7S*,10R*,11E,14S*,16S*,17R*,18S*,20R*,21R*,28aS*]]- (9CI),FK506-A,[3R-[3R*(1R*,3R*,4R*),4E,6S*,7S*,10R*,11E,14S*,16S*,17R*,18S*,20R*,21R*,28aS*]]-7,8,10,13,14,15,16,17,18,19,20,21,26,27,28,28a-Hexadecahydro-7,21-dihydroxy-3-(4-hydroxy-3-methoxycyclohexyl)-16,18-dimethoxy-4,6,12,14,20-pentamethyl-10-(2-propenyl)-17,21-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclopentacosine-1,9,22,23(6H,25H)-tetrone,Tacrolimus Impurity D,(E/Z)-FK-506 26,28-Allylic Ester Rearrangement Impurity
Molecular Formula C44 H69 N O12
9

trans-4-Hydroxy-3-methoxycinnamic acid, 99%

CAS: 537-98-4 Molecular Formula: C10H10O4 Molecular Weight (g/mol): 194.19 MDL Number: MFCD00004400 InChI Key: KSEBMYQBYZTDHS-HWKANZROSA-N Synonym: ferulic acid,trans-ferulic acid,4-hydroxy-3-methoxycinnamic acid,trans-4-hydroxy-3-methoxycinnamic acid,3-4-hydroxy-3-methoxyphenyl acrylic acid,e-ferulic acid,coniferic acid,ferulate,ferulic acid, trans,2-propenoic acid, 3-4-hydroxy-3-methoxyphenyl PubChem CID: 445858 ChEBI: CHEBI:17620 IUPAC Name: (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid SMILES: COC1=CC(\C=C\C(O)=O)=CC=C1O

EDGE
PubChem CID 445858
CAS 537-98-4
Molecular Weight (g/mol) 194.19
ChEBI CHEBI:17620
MDL Number MFCD00004400
SMILES COC1=CC(\C=C\C(O)=O)=CC=C1O
Synonym ferulic acid,trans-ferulic acid,4-hydroxy-3-methoxycinnamic acid,trans-4-hydroxy-3-methoxycinnamic acid,3-4-hydroxy-3-methoxyphenyl acrylic acid,e-ferulic acid,coniferic acid,ferulate,ferulic acid, trans,2-propenoic acid, 3-4-hydroxy-3-methoxyphenyl
IUPAC Name (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
InChI Key KSEBMYQBYZTDHS-HWKANZROSA-N
Molecular Formula C10H10O4
10

trans-4-Hydroxycinnamic acid, 98%

CAS: 501-98-4 Molecular Formula: C9H8O3 Molecular Weight (g/mol): 164.16 MDL Number: MFCD00004399 InChI Key: NGSWKAQJJWESNS-ZZXKWVIFSA-N Synonym: p-coumaric acid,4-hydroxycinnamic acid,p-hydroxycinnamic acid,4-coumaric acid,trans-4-hydroxycinnamic acid,trans-p-coumaric acid,p-cumaric acid,3-4-hydroxyphenyl acrylic acid,para-coumaric acid,hydroxycinnamic acid PubChem CID: 637542 ChEBI: CHEBI:32374 IUPAC Name: (E)-3-(4-hydroxyphenyl)prop-2-enoic acid SMILES: C1=CC(=CC=C1C=CC(=O)O)O

EDGE
PubChem CID 637542
CAS 501-98-4
Molecular Weight (g/mol) 164.16
ChEBI CHEBI:32374
MDL Number MFCD00004399
SMILES C1=CC(=CC=C1C=CC(=O)O)O
Synonym p-coumaric acid,4-hydroxycinnamic acid,p-hydroxycinnamic acid,4-coumaric acid,trans-4-hydroxycinnamic acid,trans-p-coumaric acid,p-cumaric acid,3-4-hydroxyphenyl acrylic acid,para-coumaric acid,hydroxycinnamic acid
IUPAC Name (E)-3-(4-hydroxyphenyl)prop-2-enoic acid
InChI Key NGSWKAQJJWESNS-ZZXKWVIFSA-N
Molecular Formula C9H8O3
11

4,4'-Dimethoxychalcone, 99%

CAS: 2373-89-9 Molecular Formula: C17H16O3 Molecular Weight (g/mol): 268.31 MDL Number: MFCD00025815 InChI Key: HDXVSZWKIHQDES-LFYBBSHMSA-N Synonym: 4,4'-dimethoxychalcone,e-1,3-bis 4-methoxyphenyl prop-2-en-1-one,2e-1,3-bis 4-methoxyphenyl prop-2-en-1-one,1,3-bis 4-methoxyphenyl prop-2-en-1-one,4,4/'-dimethoxychalcone,2-propen-1-one, 1,3-bis 4-methoxyphenyl,e-4,4'-dimethoxychalcone,1,3-bis 4-methoxyphenyl-2-propen-1-one,e-1,3-bis 4-methoxyphenyl-2-propen-1-one,2e-1,3-bis 4-methoxyphenyl-2-propen-1-one PubChem CID: 5377817 IUPAC Name: (E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one SMILES: COC1=CC=C(\C=C\C(=O)C2=CC=C(OC)C=C2)C=C1

PubChem CID 5377817
CAS 2373-89-9
Molecular Weight (g/mol) 268.31
MDL Number MFCD00025815
SMILES COC1=CC=C(\C=C\C(=O)C2=CC=C(OC)C=C2)C=C1
Synonym 4,4'-dimethoxychalcone,e-1,3-bis 4-methoxyphenyl prop-2-en-1-one,2e-1,3-bis 4-methoxyphenyl prop-2-en-1-one,1,3-bis 4-methoxyphenyl prop-2-en-1-one,4,4/'-dimethoxychalcone,2-propen-1-one, 1,3-bis 4-methoxyphenyl,e-4,4'-dimethoxychalcone,1,3-bis 4-methoxyphenyl-2-propen-1-one,e-1,3-bis 4-methoxyphenyl-2-propen-1-one,2e-1,3-bis 4-methoxyphenyl-2-propen-1-one
IUPAC Name (E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
InChI Key HDXVSZWKIHQDES-LFYBBSHMSA-N
Molecular Formula C17H16O3
12

4,4'-Dichlorochalcone, 98+%

CAS: 19672-59-4 Molecular Formula: C15H10Cl2O Molecular Weight (g/mol): 277.14 MDL Number: MFCD00018704 InChI Key: YMEMCRBNZSLQCQ-XCVCLJGOSA-N Synonym: 4,4'-dichlorochalcone,e-1,3-bis-4-chloro-phenyl-propenone,e-1,3-bis 4-chlorophenyl prop-2-en-1-one,2e-1,3-bis 4-chlorophenyl prop-2-en-1-one,2e-1,3-bis 4-chlorophenyl-2-propen-1-one,4',4-dichlorochalcone,e-4,4'-dichlorochalcone,trans-1,3-di-4-chlorophenyl-prop-2-en-1-one PubChem CID: 5377011 IUPAC Name: (E)-1,3-bis(4-chlorophenyl)prop-2-en-1-one SMILES: ClC1=CC=C(\C=C\C(=O)C2=CC=C(Cl)C=C2)C=C1

PubChem CID 5377011
CAS 19672-59-4
Molecular Weight (g/mol) 277.14
MDL Number MFCD00018704
SMILES ClC1=CC=C(\C=C\C(=O)C2=CC=C(Cl)C=C2)C=C1
Synonym 4,4'-dichlorochalcone,e-1,3-bis-4-chloro-phenyl-propenone,e-1,3-bis 4-chlorophenyl prop-2-en-1-one,2e-1,3-bis 4-chlorophenyl prop-2-en-1-one,2e-1,3-bis 4-chlorophenyl-2-propen-1-one,4',4-dichlorochalcone,e-4,4'-dichlorochalcone,trans-1,3-di-4-chlorophenyl-prop-2-en-1-one
IUPAC Name (E)-1,3-bis(4-chlorophenyl)prop-2-en-1-one
InChI Key YMEMCRBNZSLQCQ-XCVCLJGOSA-N
Molecular Formula C15H10Cl2O
13

2-Nitrochalcone, 97%

CAS: 7473-93-0 Molecular Formula: C15H11NO3 Molecular Weight (g/mol): 253.257 MDL Number: MFCD00031069 InChI Key: KTXHLWZQKQDFRF-ZHACJKMWSA-N Synonym: 2-nitrochalcone,chalcone, 2-nitro,2-nitrobenzylideneacetophenone,2e-3-2-nitrophenyl-1-phenylprop-2-en-1-one,ccris 1671,e-3-2-nitro-phenyl-1-phenyl-propenone,2-propen-1-one, 3-2-nitrophenyl-1-phenyl,e-3-2-nitrophenyl-1-phenyl-2-propen-1-one,e-3-2-nitrophenyl-1-phenylprop-2-en-1-one,e-3-2-nitrophenyl-1-phenyl-prop-2-en-1-one PubChem CID: 5337611 IUPAC Name: (E)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one SMILES: C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-]

PubChem CID 5337611
CAS 7473-93-0
Molecular Weight (g/mol) 253.257
MDL Number MFCD00031069
SMILES C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-]
Synonym 2-nitrochalcone,chalcone, 2-nitro,2-nitrobenzylideneacetophenone,2e-3-2-nitrophenyl-1-phenylprop-2-en-1-one,ccris 1671,e-3-2-nitro-phenyl-1-phenyl-propenone,2-propen-1-one, 3-2-nitrophenyl-1-phenyl,e-3-2-nitrophenyl-1-phenyl-2-propen-1-one,e-3-2-nitrophenyl-1-phenylprop-2-en-1-one,e-3-2-nitrophenyl-1-phenyl-prop-2-en-1-one
IUPAC Name (E)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
InChI Key KTXHLWZQKQDFRF-ZHACJKMWSA-N
Molecular Formula C15H11NO3
14

2-Carboxycinnamic acid, predominantly trans, 97%

CAS: 612-40-8 Molecular Formula: C10H8O4 Molecular Weight (g/mol): 192.17 MDL Number: MFCD00004380 InChI Key: SCWPNMHQRGNQHH-AATRIKPKSA-N Synonym: 2-carboxycinnamic acid,2-2-carboxyvinyl benzoic acid,2-2-carboxyethenyl benzoic acid,e-2-2-carboxyvinyl benzoic acid,2-e-3-hydroxy-3-oxoprop-1-enyl benzoic acid,2-1e-2-carboxyvinyl benzoic acid,2-e-2-carboxyethenyl benzoic acid,2-1e-2-carboxyeth-1-en-1-yl benzoic acid,2-e-2-carboxyvinyl benzoicacid,2-carboxy cinnamic acid PubChem CID: 904938 IUPAC Name: 2-[(E)-2-carboxyethenyl]benzoic acid SMILES: OC(=O)\C=C\C1=CC=CC=C1C(O)=O

PubChem CID 904938
CAS 612-40-8
Molecular Weight (g/mol) 192.17
MDL Number MFCD00004380
SMILES OC(=O)\C=C\C1=CC=CC=C1C(O)=O
Synonym 2-carboxycinnamic acid,2-2-carboxyvinyl benzoic acid,2-2-carboxyethenyl benzoic acid,e-2-2-carboxyvinyl benzoic acid,2-e-3-hydroxy-3-oxoprop-1-enyl benzoic acid,2-1e-2-carboxyvinyl benzoic acid,2-e-2-carboxyethenyl benzoic acid,2-1e-2-carboxyeth-1-en-1-yl benzoic acid,2-e-2-carboxyvinyl benzoicacid,2-carboxy cinnamic acid
IUPAC Name 2-[(E)-2-carboxyethenyl]benzoic acid
InChI Key SCWPNMHQRGNQHH-AATRIKPKSA-N
Molecular Formula C10H8O4
15

3-(Trifluoromethyl)cinnamic acid, predominantly trans, 98+%

CAS: 779-89-5 Molecular Formula: C10H7F3O2 Molecular Weight (g/mol): 216.159 MDL Number: MFCD00004393 InChI Key: KSBWHDDGWSYETA-SNAWJCMRSA-N Synonym: 3-trifluoromethyl cinnamic acid,3-3-trifluoromethyl phenyl acrylic acid,m-trifluoromethyl cinnamic acid,e-3-trifluoromethyl cinnamic acid,unii-p9lj9on37w,2e-3-3-trifluoromethyl phenyl prop-2-enoic acid,e-m-trifluoromethyl cinnamic acid,3-e-trifluoromethyl cinnamic acid PubChem CID: 719451 ChEBI: CHEBI:60704 IUPAC Name: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid SMILES: C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)O

PubChem CID 719451
CAS 779-89-5
Molecular Weight (g/mol) 216.159
ChEBI CHEBI:60704
MDL Number MFCD00004393
SMILES C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)O
Synonym 3-trifluoromethyl cinnamic acid,3-3-trifluoromethyl phenyl acrylic acid,m-trifluoromethyl cinnamic acid,e-3-trifluoromethyl cinnamic acid,unii-p9lj9on37w,2e-3-3-trifluoromethyl phenyl prop-2-enoic acid,e-m-trifluoromethyl cinnamic acid,3-e-trifluoromethyl cinnamic acid
IUPAC Name (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
InChI Key KSBWHDDGWSYETA-SNAWJCMRSA-N
Molecular Formula C10H7F3O2