3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one

C23H22N2O3 — CID 135467497

IUPAC3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one
SMILESCC(C)CC(=O)C1=C(O)C(Nc2ccccc2)=CC(=O)/C1=N\c1ccccc1
InChIInChI=1S/C23H22N2O3/c1-15(2)13-19(26)21-22(25-17-11-7-4-8-12-17)20(27)14-18(23(21)28)24-16-9-5-3-6-10-16/h3-12,14-15,24,28H,13H2,1-2H3/b25-22+
InChIKeyJKCAKQWBCBAADF-YYDJUVGSSA-N
MW374.44 g/mol
LogP4.77
Rot. Bonds6

About 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one

3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one (PubChem CID 135467497) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one
PubChem CID135467497
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one
SMILESCC(C)CC(=O)C1=C(O)C(Nc2ccccc2)=CC(=O)/C1=N\c1ccccc1
InChIInChI=1S/C23H22N2O3/c1-15(2)13-19(26)21-22(25-17-11-7-4-8-12-17)20(27)14-18(23(21)28)24-16-9-5-3-6-10-16/h3-12,14-15,24,28H,13H2,1-2H3/b25-22+
InChIKeyJKCAKQWBCBAADF-YYDJUVGSSA-N
XLogP4.77
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-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 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one?
The IUPAC name of 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one (CID 135467497) is 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one is CC(C)CC(=O)C1=C(O)C(Nc2ccccc2)=CC(=O)/C1=N\c1ccccc1.
What is the InChIKey of 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one?
The InChIKey is JKCAKQWBCBAADF-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15(2)13-19(26)21-22(25-17-11-7-4-8-12-17)20(27)14-18(23(21)28)24-16-9-5-3-6-10-16/h3-12,14-15,24,28H,13H2,1-2H3/b25-22+.
What are the key properties of 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one?
3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one has a molecular weight of 374.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-hydroxy-5-(3-methylbutanoyl)-6-phenyliminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135467497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).