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

C23H24FNO3 — CID 3488771

IUPAC1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccccc1F
InChIInChI=1S/C23H24FNO3/c1-14(26)20-19(25-16-9-5-4-6-10-16)13-23(3,28)22(15(2)27)21(20)17-11-7-8-12-18(17)24/h4-12,21-22,25,28H,13H2,1-3H3
InChIKeyVWBAYPZVCVNMJW-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.22
Rot. Bonds5

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

1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 3488771) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
PubChem CID3488771
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccccc1F
InChIInChI=1S/C23H24FNO3/c1-14(26)20-19(25-16-9-5-4-6-10-16)13-23(3,28)22(15(2)27)21(20)17-11-7-8-12-18(17)24/h4-12,21-22,25,28H,13H2,1-3H3
InChIKeyVWBAYPZVCVNMJW-UHFFFAOYSA-N
XLogP4.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.22
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-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone (CID 3488771) is 1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone is CC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccccc1F.
What is the InChIKey of 1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is VWBAYPZVCVNMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-14(26)20-19(25-16-9-5-4-6-10-16)13-23(3,28)22(15(2)27)21(20)17-11-7-8-12-18(17)24/h4-12,21-22,25,28H,13H2,1-3H3.
What are the key properties of 1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
1-[3-acetyl-4-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 381.45 g/mol, XLogP of 4.22, 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-anilino-2-(2-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 3488771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).