2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C28H25NO4 — CID 155514269

IUPAC2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC(=O)c1ccc(Oc2ccccc2/N=C(\C)C2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C28H25NO4/c1-18(28-25(31)16-22(17-26(28)32)21-8-4-3-5-9-21)29-24-10-6-7-11-27(24)33-23-14-12-20(13-15-23)19(2)30/h3-15,22,31H,16-17H2,1-2H3/b29-18+
InChIKeyQGKMXKABFIEURF-RDRPBHBLSA-N
MW439.51 g/mol
LogP6.73
Rot. Bonds6

About 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 155514269) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID155514269
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC(=O)c1ccc(Oc2ccccc2/N=C(\C)C2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C28H25NO4/c1-18(28-25(31)16-22(17-26(28)32)21-8-4-3-5-9-21)29-24-10-6-7-11-27(24)33-23-14-12-20(13-15-23)19(2)30/h3-15,22,31H,16-17H2,1-2H3/b29-18+
InChIKeyQGKMXKABFIEURF-RDRPBHBLSA-N
XLogP6.73
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 155514269) is 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CC(=O)c1ccc(Oc2ccccc2/N=C(\C)C2=C(O)CC(c3ccccc3)CC2=O)cc1.
What is the InChIKey of 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is QGKMXKABFIEURF-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H25NO4/c1-18(28-25(31)16-22(17-26(28)32)21-8-4-3-5-9-21)29-24-10-6-7-11-27(24)33-23-14-12-20(13-15-23)19(2)30/h3-15,22,31H,16-17H2,1-2H3/b29-18+.
What are the key properties of 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 439.51 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(4-acetylphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 155514269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).