1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone

C24H27NO4 — CID 3133179

IUPAC1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(Nc3ccccc3)CC(C)(O)C2C(C)=O)cc1
InChIInChI=1S/C24H27NO4/c1-15(26)21-20(25-18-8-6-5-7-9-18)14-24(3,28)23(16(2)27)22(21)17-10-12-19(29-4)13-11-17/h5-13,22-23,25,28H,14H2,1-4H3
InChIKeyVVHLLIDVSGDNCN-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.09
Rot. Bonds6

About 1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone

1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 3133179) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
PubChem CID3133179
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(Nc3ccccc3)CC(C)(O)C2C(C)=O)cc1
InChIInChI=1S/C24H27NO4/c1-15(26)21-20(25-18-8-6-5-7-9-18)14-24(3,28)23(16(2)27)22(21)17-10-12-19(29-4)13-11-17/h5-13,22-23,25,28H,14H2,1-4H3
InChIKeyVVHLLIDVSGDNCN-UHFFFAOYSA-N
XLogP4.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 40580829
1-[(1R,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 1239696
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-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 7430024
1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 3921217
1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 3927618
1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone
CID 7394456
diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 3752724
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
methyl (2S,6R)-4-anilino-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 102090085
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-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone (CID 3133179) is 1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone is COc1ccc(C2C(C(C)=O)=C(Nc3ccccc3)CC(C)(O)C2C(C)=O)cc1.
What is the InChIKey of 1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is VVHLLIDVSGDNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-15(26)21-20(25-18-8-6-5-7-9-18)14-24(3,28)23(16(2)27)22(21)17-10-12-19(29-4)13-11-17/h5-13,22-23,25,28H,14H2,1-4H3.
What are the key properties of 1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone?
1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 393.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 3133179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).