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

C23H23Br2NO3 — CID 3927618

IUPAC1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(O)C(C(C)=O)C1c1ccc(Br)cc1
InChIInChI=1S/C23H23Br2NO3/c1-13(27)20-19(26-18-10-8-17(25)9-11-18)12-23(3,29)22(14(2)28)21(20)15-4-6-16(24)7-5-15/h4-11,21-22,26,29H,12H2,1-3H3
InChIKeyQCNSPDJXBZFUHE-UHFFFAOYSA-N
MW521.25 g/mol
LogP5.61
Rot. Bonds5

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

1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 3927618) has the molecular formula C23H23Br2NO3 and a molecular weight of 521.25 g/mol. Its IUPAC name is 1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
PubChem CID3927618
Molecular FormulaC23H23Br2NO3
Molecular Weight521.25 g/mol
Exact Mass519.00
IUPAC Name1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(O)C(C(C)=O)C1c1ccc(Br)cc1
InChIInChI=1S/C23H23Br2NO3/c1-13(27)20-19(26-18-10-8-17(25)9-11-18)12-23(3,29)22(14(2)28)21(20)15-4-6-16(24)7-5-15/h4-11,21-22,26,29H,12H2,1-3H3
InChIKeyQCNSPDJXBZFUHE-UHFFFAOYSA-N
XLogP5.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.25
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[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-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone
CID 7394456
1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 7430024
diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 3752724
1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
CID 7110197
1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 11880861
(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 51707689
1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 7330162
diethyl (1S,2R,6S)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 93012849

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone (CID 3927618) is 1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone is CC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(O)C(C(C)=O)C1c1ccc(Br)cc1.
What is the InChIKey of 1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is QCNSPDJXBZFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2NO3/c1-13(27)20-19(26-18-10-8-17(25)9-11-18)12-23(3,29)22(14(2)28)21(20)15-4-6-16(24)7-5-15/h4-11,21-22,26,29H,12H2,1-3H3.
What are the key properties of 1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 521.25 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 3927618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).