1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone

C24H26BrNO3 — CID 3121011

IUPAC1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(O)C(C(C)=O)C1c1ccc(C)cc1
InChIInChI=1S/C24H26BrNO3/c1-14-5-7-17(8-6-14)22-21(15(2)27)20(13-24(4,29)23(22)16(3)28)26-19-11-9-18(25)10-12-19/h5-12,22-23,26,29H,13H2,1-4H3
InChIKeyFKXFBPSKUVNQNN-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.16
Rot. Bonds5

About 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone

1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 3121011) has the molecular formula C24H26BrNO3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
PubChem CID3121011
Molecular FormulaC24H26BrNO3
Molecular Weight456.38 g/mol
Exact Mass455.11
IUPAC Name1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(O)C(C(C)=O)C1c1ccc(C)cc1
InChIInChI=1S/C24H26BrNO3/c1-14-5-7-17(8-6-14)22-21(15(2)27)20(13-24(4,29)23(22)16(3)28)26-19-11-9-18(25)10-12-19/h5-12,22-23,26,29H,13H2,1-4H3
InChIKeyFKXFBPSKUVNQNN-UHFFFAOYSA-N
XLogP5.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone (CID 3121011) is 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone is CC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(O)C(C(C)=O)C1c1ccc(C)cc1.
What is the InChIKey of 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is FKXFBPSKUVNQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO3/c1-14-5-7-17(8-6-14)22-21(15(2)27)20(13-24(4,29)23(22)16(3)28)26-19-11-9-18(25)10-12-19/h5-12,22-23,26,29H,13H2,1-4H3.
What are the key properties of 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone?
1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 456.38 g/mol, XLogP of 5.16, 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)-6-hydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 3121011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).