1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone

C24H26ClNO4 — CID 40580829

IUPAC1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1
InChIInChI=1S/C24H26ClNO4/c1-14(27)21-20(26-18-9-11-19(30-4)12-10-18)13-24(3,29)23(15(2)28)22(21)16-5-7-17(25)8-6-16/h5-12,22-23,26,29H,13H2,1-4H3/t22-,23-,24+/m0/s1
InChIKeyKZAFXHLVGZUMSI-KMDXXIMOSA-N
MW427.93 g/mol
LogP4.75
Rot. Bonds6

About 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone

1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 40580829) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
PubChem CID40580829
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1
InChIInChI=1S/C24H26ClNO4/c1-14(27)21-20(26-18-9-11-19(30-4)12-10-18)13-24(3,29)23(15(2)28)22(21)16-5-7-17(25)8-6-16/h5-12,22-23,26,29H,13H2,1-4H3/t22-,23-,24+/m0/s1
InChIKeyKZAFXHLVGZUMSI-KMDXXIMOSA-N
XLogP4.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 1239696
1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
CID 3133179
1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 40845435
1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 3921217
1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 7430024
1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone
CID 7394456
1-[(4R,5R,6S)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 6921294
1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 1239045
(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98171853
diethyl (1S,2R,6S)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 93012849
diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 7060146
1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 7330162

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone (CID 40580829) is 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone is COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1.
What is the InChIKey of 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is KZAFXHLVGZUMSI-KMDXXIMOSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-14(27)21-20(26-18-9-11-19(30-4)12-10-18)13-24(3,29)23(15(2)28)22(21)16-5-7-17(25)8-6-16/h5-12,22-23,26,29H,13H2,1-4H3/t22-,23-,24+/m0/s1.
What are the key properties of 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone?
1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 427.93 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 40580829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).