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Complex Ketones

Organic compounds that contain one or more ketone functional groups; a ketone functional group consists of a carbonyl with a carbon atom, or other functional group adjacent to each side.

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2

4'-Isobutylacetophenone, TRC

CAS: 38861-78-8 Molecular Formula: C12 H16 O Molecular Weight (g/mol): 176.25 Synonym: 1-[4-(2-Methylpropyl)phenyl]ethanone,Ibuprofen Imp. E (EP) IUPAC Name: 1-[4-(2-methylpropyl)phenyl]ethanone SMILES: CC(C)Cc1ccc(cc1)C(=O)C

CAS 38861-78-8
Molecular Weight (g/mol) 176.25
SMILES CC(C)Cc1ccc(cc1)C(=O)C
Synonym 1-[4-(2-Methylpropyl)phenyl]ethanone,Ibuprofen Imp. E (EP)
IUPAC Name 1-[4-(2-methylpropyl)phenyl]ethanone
Molecular Formula C12 H16 O
3

4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile, TRC

CAS: 55699-10-0 Molecular Formula: C14 H19 N O Molecular Weight (g/mol): 217.31 Synonym: [4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile,Oxymetazoline Hydrochloride Imp. E (EP) IUPAC Name: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile SMILES: Cc1cc(c(O)c(C)c1CC#N)C(C)(C)C

CAS 55699-10-0
Molecular Weight (g/mol) 217.31
SMILES Cc1cc(c(O)c(C)c1CC#N)C(C)(C)C
Synonym [4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile,Oxymetazoline Hydrochloride Imp. E (EP)
IUPAC Name 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile
Molecular Formula C14 H19 N O
4

2-(Benzylmethylamino)-3',4'-dihydroxyacetophenone, TRC

CAS: 36467-25-1 Molecular Formula: C16 H17 N O3 Molecular Weight (g/mol): 271.31 Synonym: Acetophenone, 2-(benzylmethylamino)-3',4'-dihydroxy- (6CI),1-(3,4-Dihydroxyphenyl)-2-[methyl(phenylmethyl)amino]ethanone,α-Benzylmethylamino-3,4-dihydroxyacetophenone,2-(Benzylmethylamino)-1-(3,4-dihydroxyphenyl)ethanone,Adrenaline Tartrate Imp. E (EP) IUPAC Name: 2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone SMILES: CN(CC(=O)c1ccc(O)c(O)c1)Cc2ccccc2

CAS 36467-25-1
Molecular Weight (g/mol) 271.31
SMILES CN(CC(=O)c1ccc(O)c(O)c1)Cc2ccccc2
Synonym Acetophenone, 2-(benzylmethylamino)-3',4'-dihydroxy- (6CI),1-(3,4-Dihydroxyphenyl)-2-[methyl(phenylmethyl)amino]ethanone,α-Benzylmethylamino-3,4-dihydroxyacetophenone,2-(Benzylmethylamino)-1-(3,4-dihydroxyphenyl)ethanone,Adrenaline Tartrate Imp. E (EP)
IUPAC Name 2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
Molecular Formula C16 H17 N O3
5

Benzyl Phenylephrone Hydrochloride, TRC

CAS: 71786-67-9 Molecular Formula: C16 H17 N O2 . Cl H Molecular Weight (g/mol): 291.77 Synonym: 2-(Benzyl-methylamino)-1-(3-hydroxyphenyl)ethanone Hydrochloride,Phenylephrine Hydrochloride Imp. E (EP) as Hydrochloride,Benzylphenylephrone Hydrochloride, 2-(N-Benzyl-N-methylamino)-1-(3-hydroxyphenyl)ethanone hydrochloride IUPAC Name: 2-[benzyl(methyl)amino]-1-(3-hydroxyphenyl)ethanone;hydrochloride SMILES: Cl.CN(CC(=O)c1cccc(O)c1)Cc2ccccc2

CAS 71786-67-9
Molecular Weight (g/mol) 291.77
SMILES Cl.CN(CC(=O)c1cccc(O)c1)Cc2ccccc2
Synonym 2-(Benzyl-methylamino)-1-(3-hydroxyphenyl)ethanone Hydrochloride,Phenylephrine Hydrochloride Imp. E (EP) as Hydrochloride,Benzylphenylephrone Hydrochloride, 2-(N-Benzyl-N-methylamino)-1-(3-hydroxyphenyl)ethanone hydrochloride
IUPAC Name 2-[benzyl(methyl)amino]-1-(3-hydroxyphenyl)ethanone;hydrochloride
Molecular Formula C16 H17 N O2 . Cl H
6

2-Chloro-1-(3,4-dihydroxyphenyl)ethanone, TRC

CAS: 99-40-1 Molecular Formula: C8 H7 Cl O3 Molecular Weight (g/mol): 186.59 Synonym: α-Chloro-3,4-dihydroxyacetophenone,1-Chloroacetyl-3,4-dihydroxybenzene,2-Chloro-1-(3,4-dihydroxyphenyl)-1-ethanone,2-Chloro-1-(3,4-dihydroxyphenyl)ethanone,2-Chloro-3',4'-dihydroxyacetophenone,3,4-Dihydroxy-α-chloroacetophenone,3,4-Dihydroxyphenacyl chloride,4-(Chloroacetyl)catechol,NSC 13905,NSC 17869,α-Chloro-3',4'-dihydroxyacetophenone,Noradrenaline Imp. E (EP) IUPAC Name: 2-chloro-1-(3,4-dihydroxyphenyl)ethanone SMILES: Oc1ccc(cc1O)C(=O)CCl

CAS 99-40-1
Molecular Weight (g/mol) 186.59
SMILES Oc1ccc(cc1O)C(=O)CCl
Synonym α-Chloro-3,4-dihydroxyacetophenone,1-Chloroacetyl-3,4-dihydroxybenzene,2-Chloro-1-(3,4-dihydroxyphenyl)-1-ethanone,2-Chloro-1-(3,4-dihydroxyphenyl)ethanone,2-Chloro-3',4'-dihydroxyacetophenone,3,4-Dihydroxy-α-chloroacetophenone,3,4-Dihydroxyphenacyl chloride,4-(Chloroacetyl)catechol,NSC 13905,NSC 17869,α-Chloro-3',4'-dihydroxyacetophenone,Noradrenaline Imp. E (EP)
IUPAC Name 2-chloro-1-(3,4-dihydroxyphenyl)ethanone
Molecular Formula C8 H7 Cl O3
7

Eperisone Hydrochloride, TRC

CAS: 56839-43-1 Molecular Formula: C17 H25 N O . Cl H Molecular Weight (g/mol): 295.85 Synonym: 1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride (1:1),1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride (9CI),(+/-)-Eperisone hydrochloride,4'-Ethyl-2-methyl-3-piperidinopropiophenone hydrochloride,E 0646,EMPP,Eperisone hydrochloride,Mional,Myonal,Myosone plus,Rapisone,Skelact IUPAC Name: 1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride SMILES: Cl.CCc1ccc(cc1)C(=O)C(C)CN2CCCCC2

CAS 56839-43-1
Molecular Weight (g/mol) 295.85
SMILES Cl.CCc1ccc(cc1)C(=O)C(C)CN2CCCCC2
Synonym 1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride (1:1),1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride (9CI),(+/-)-Eperisone hydrochloride,4'-Ethyl-2-methyl-3-piperidinopropiophenone hydrochloride,E 0646,EMPP,Eperisone hydrochloride,Mional,Myonal,Myosone plus,Rapisone,Skelact
IUPAC Name 1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
Molecular Formula C17 H25 N O . Cl H
8

Clethodim Sulfoxide, TRC

CAS: 111031-14-2 Molecular Formula: C17 H26 Cl N O4 S Molecular Weight (g/mol): 375.91 Synonym: 2-Cyclohexen-1-one, 2-[1-[[(3-chloro-2-propenyl)oxy]imino]propyl]-5-[2-(ethylsulfinyl)propyl]-3-hydroxy- (9CI),2-[1-[[(3-Chloro-2-propen-1-yl)oxy]imino]propyl]-5-[2-(ethylsulfinyl)propyl]-3-hydroxy-2-cyclohexen-1-one,Clethodim sulfoxide IUPAC Name: 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one SMILES: CC\C(=N/OC\C=C\Cl)\C1=C(O)CC(CC(C)S(=O)CC)CC1=O

CAS 111031-14-2
Molecular Weight (g/mol) 375.91
SMILES CC\C(=N/OC\C=C\Cl)\C1=C(O)CC(CC(C)S(=O)CC)CC1=O
Synonym 2-Cyclohexen-1-one, 2-[1-[[(3-chloro-2-propenyl)oxy]imino]propyl]-5-[2-(ethylsulfinyl)propyl]-3-hydroxy- (9CI),2-[1-[[(3-Chloro-2-propen-1-yl)oxy]imino]propyl]-5-[2-(ethylsulfinyl)propyl]-3-hydroxy-2-cyclohexen-1-one,Clethodim sulfoxide
IUPAC Name 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
Molecular Formula C17 H26 Cl N O4 S
9

(2E)-3-(Dimethylamino)-1-(3-pyridyl)prop-2-en-1-one, TRC

CAS: 123367-26-0 Molecular Formula: C10 H12 N2 O Molecular Weight (g/mol): 176.22 Synonym: (2E)-3-(Dimethylamino)-1-(pyridin-3-yl)prop-2-ene-1-one,3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one,Imatinib Imp. A (EP),2-Propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-, (2E)- IUPAC Name: (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one SMILES: CN(C)\C=C\C(=O)c1cccnc1

CAS 123367-26-0
Molecular Weight (g/mol) 176.22
SMILES CN(C)\C=C\C(=O)c1cccnc1
Synonym (2E)-3-(Dimethylamino)-1-(pyridin-3-yl)prop-2-ene-1-one,3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one,Imatinib Imp. A (EP),2-Propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-, (2E)-
IUPAC Name (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one
Molecular Formula C10 H12 N2 O
10

Tralkoxidym, TRC

CAS: 87820-88-0 Molecular Formula: C20 H27 N O3 Molecular Weight (g/mol): 329.43 Synonym: 2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)-2-cyclohexen-1-one (ACI),2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-mesitylcyclohex-2-enone,Achieve,Achieve (pesticide),FD 4026,Grasp,Grasp (cyclohexenone),ICI-A 604,ICIA 0604,PP 604,Splendor,Tralkoxydim IUPAC Name: 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one SMILES: CCO\N=C(/CC)\C1=C(O)CC(CC1=O)c2c(C)cc(C)cc2C

CAS 87820-88-0
Molecular Weight (g/mol) 329.43
SMILES CCO\N=C(/CC)\C1=C(O)CC(CC1=O)c2c(C)cc(C)cc2C
Synonym 2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)-2-cyclohexen-1-one (ACI),2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-mesitylcyclohex-2-enone,Achieve,Achieve (pesticide),FD 4026,Grasp,Grasp (cyclohexenone),ICI-A 604,ICIA 0604,PP 604,Splendor,Tralkoxydim
IUPAC Name 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
Molecular Formula C20 H27 N O3
12

2-Acetyl-3-chlorothiophene, 97%

CAS: 89581-82-8 Molecular Formula: C6H5ClOS Molecular Weight (g/mol): 160.62 MDL Number: MFCD00794248 InChI Key: GVVITKMOMFXUKN-UHFFFAOYSA-N PubChem CID: 1487253 SMILES: CC(=O)C1=C(Cl)C=CS1

PubChem CID 1487253
CAS 89581-82-8
Molecular Weight (g/mol) 160.62
MDL Number MFCD00794248
SMILES CC(=O)C1=C(Cl)C=CS1
InChI Key GVVITKMOMFXUKN-UHFFFAOYSA-N
Molecular Formula C6H5ClOS
13

3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one, 97%, Thermo Scientific™

CAS: 55314-16-4 Molecular Formula: C10H12N2O Molecular Weight (g/mol): 176.219 MDL Number: MFCD00115180 InChI Key: MZLRFUCMBQWLNV-FNORWQNLSA-N Synonym: 1-3-pyridyl-3-dimethylamino-2-propen-1-one,e-3-dimethylamino-1-pyridin-3-yl prop-2-en-1-one,3-dimethylamino-1-pyridin-3-yl prop-2-en-1-one,2e-3-dimethylamino-1-pyridin-3-yl prop-2-en-1-one,e-3-dimethylamino-1-pyridin-3-yl-propenone,dimethylaminopyridinylpropenone,3-dimethylamino-1-3-pyridyl-2-propen-1-one,3-dimethylamino-1-3-pyridinyl-2-propene-1-one,3-3-dimethylamino acryloyl pyridine,e-3-dimethylamino-1-pyridin-3-ylprop-2-en-1-one PubChem CID: 5369165 IUPAC Name: (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one SMILES: CN(C)C=CC(=O)C1=CN=CC=C1

PubChem CID 5369165
CAS 55314-16-4
Molecular Weight (g/mol) 176.219
MDL Number MFCD00115180
SMILES CN(C)C=CC(=O)C1=CN=CC=C1
Synonym 1-3-pyridyl-3-dimethylamino-2-propen-1-one,e-3-dimethylamino-1-pyridin-3-yl prop-2-en-1-one,3-dimethylamino-1-pyridin-3-yl prop-2-en-1-one,2e-3-dimethylamino-1-pyridin-3-yl prop-2-en-1-one,e-3-dimethylamino-1-pyridin-3-yl-propenone,dimethylaminopyridinylpropenone,3-dimethylamino-1-3-pyridyl-2-propen-1-one,3-dimethylamino-1-3-pyridinyl-2-propene-1-one,3-3-dimethylamino acryloyl pyridine,e-3-dimethylamino-1-pyridin-3-ylprop-2-en-1-one
IUPAC Name (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one
InChI Key MZLRFUCMBQWLNV-FNORWQNLSA-N
Molecular Formula C10H12N2O
14

1,3-Di-2-thienyl-2-propen-1-one, 98+%

CAS: 2309-48-0 Molecular Formula: C11H8OS2 Molecular Weight (g/mol): 220.30 MDL Number: MFCD00014530 InChI Key: WCAGHDMFZMUUPQ-AATRIKPKSA-N Synonym: 1,3-di-2-thienyl-2-propen-1-one,chembl88104,1,3-dithienyl-2-propen-1-one,e-1,3-dithiophen-2-ylprop-2-en-1-one,e-1,3-di thiophen-2-yl prop-2-en-1-one,2e-1,3-bis thiophen-2-yl prop-2-en-1-one,1-2-thienyl-3-2-thienyl-2-propene-1-one,1,3-di 2-thienyl prop-2-en-1-one,1,3-di-2-thienyl-2-propene-1-one PubChem CID: 5463038 IUPAC Name: (E)-1,3-dithiophen-2-ylprop-2-en-1-one SMILES: O=C(\C=C\C1=CC=CS1)C1=CC=CS1

PubChem CID 5463038
CAS 2309-48-0
Molecular Weight (g/mol) 220.30
MDL Number MFCD00014530
SMILES O=C(\C=C\C1=CC=CS1)C1=CC=CS1
Synonym 1,3-di-2-thienyl-2-propen-1-one,chembl88104,1,3-dithienyl-2-propen-1-one,e-1,3-dithiophen-2-ylprop-2-en-1-one,e-1,3-di thiophen-2-yl prop-2-en-1-one,2e-1,3-bis thiophen-2-yl prop-2-en-1-one,1-2-thienyl-3-2-thienyl-2-propene-1-one,1,3-di 2-thienyl prop-2-en-1-one,1,3-di-2-thienyl-2-propene-1-one
IUPAC Name (E)-1,3-dithiophen-2-ylprop-2-en-1-one
InChI Key WCAGHDMFZMUUPQ-AATRIKPKSA-N
Molecular Formula C11H8OS2
15

2-(4-Pyridyl)-1H-anthra[1,2-d]imidazole-6,11-dione, 97%, Thermo Scientific™

CAS: 1347815-30-8 Molecular Formula: C20H11N3O2 Molecular Weight (g/mol): 325.327 MDL Number: MFCD20265373 InChI Key: YZNTXTFZKAVVRN-UHFFFAOYSA-N Synonym: 2-pyridin-4-yl-1h-anthra 1,2-d imidazole-6,11-dione PubChem CID: 73996030 IUPAC Name: 2-pyridin-4-yl-3H-naphtho[3,2-e]benzimidazole-6,11-dione SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC(=N4)C5=CC=NC=C5

PubChem CID 73996030
CAS 1347815-30-8
Molecular Weight (g/mol) 325.327
MDL Number MFCD20265373
SMILES C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC(=N4)C5=CC=NC=C5
Synonym 2-pyridin-4-yl-1h-anthra 1,2-d imidazole-6,11-dione
IUPAC Name 2-pyridin-4-yl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
InChI Key YZNTXTFZKAVVRN-UHFFFAOYSA-N
Molecular Formula C20H11N3O2