(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one

C32H31ClN2O2 — CID 135707473

IUPAC(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(C)c(Cl)c1
InChIInChI=1S/C32H31ClN2O2/c1-19-10-13-22(14-11-19)30(37)29-27(21-8-6-5-7-9-21)28-25(17-32(3,4)18-26(28)36)35(31(29)34)23-15-12-20(2)24(33)16-23/h5-16,27,34,37H,17-18H2,1-4H3/b30-29+,34-31-
InChIKeySSLJJTZCOLPXNJ-NLVGGGPJSA-N
MW511.07 g/mol
LogP8.15
Rot. Bonds3

About (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one

(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135707473) has the molecular formula C32H31ClN2O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one
PubChem CID135707473
Molecular FormulaC32H31ClN2O2
Molecular Weight511.07 g/mol
Exact Mass510.21
IUPAC Name(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(C)c(Cl)c1
InChIInChI=1S/C32H31ClN2O2/c1-19-10-13-22(14-11-19)30(37)29-27(21-8-6-5-7-9-21)28-25(17-32(3,4)18-26(28)36)35(31(29)34)23-15-12-20(2)24(33)16-23/h5-16,27,34,37H,17-18H2,1-4H3/b30-29+,34-31-
InChIKeySSLJJTZCOLPXNJ-NLVGGGPJSA-N
XLogP8.15
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-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 (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one?
The IUPAC name of (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one (CID 135707473) is (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one.
What is the SMILES notation for (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one?
The canonical SMILES for (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(C)c(Cl)c1.
What is the InChIKey of (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is SSLJJTZCOLPXNJ-NLVGGGPJSA-N. The full InChI is InChI=1S/C32H31ClN2O2/c1-19-10-13-22(14-11-19)30(37)29-27(21-8-6-5-7-9-21)28-25(17-32(3,4)18-26(28)36)35(31(29)34)23-15-12-20(2)24(33)16-23/h5-16,27,34,37H,17-18H2,1-4H3/b30-29+,34-31-.
What are the key properties of (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one?
(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 511.07 g/mol, XLogP of 8.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135707473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).