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

C31H29ClN2O2 — CID 135593131

IUPAC(3E)-1-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C31H29ClN2O2/c1-19-9-11-21(12-10-19)29(36)28-26(20-7-5-4-6-8-20)27-24(17-31(2,3)18-25(27)35)34(30(28)33)23-15-13-22(32)14-16-23/h4-16,26,33,36H,17-18H2,1-3H3/b29-28+,33-30-
InChIKeyWYDGHCSXFPTOEX-ITZMRVJLSA-N
MW497.04 g/mol
LogP7.84
Rot. Bonds3

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

(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135593131) has the molecular formula C31H29ClN2O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is (3E)-1-(4-chlorophenyl)-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-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one
PubChem CID135593131
Molecular FormulaC31H29ClN2O2
Molecular Weight497.04 g/mol
Exact Mass496.19
IUPAC Name(3E)-1-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C31H29ClN2O2/c1-19-9-11-21(12-10-19)29(36)28-26(20-7-5-4-6-8-20)27-24(17-31(2,3)18-25(27)35)34(30(28)33)23-15-13-22(32)14-16-23/h4-16,26,33,36H,17-18H2,1-3H3/b29-28+,33-30-
InChIKeyWYDGHCSXFPTOEX-ITZMRVJLSA-N
XLogP7.84
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 57.84
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-chlorophenyl)-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-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one (CID 135593131) is (3E)-1-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(Cl)cc1.
What is the InChIKey of (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is WYDGHCSXFPTOEX-ITZMRVJLSA-N. The full InChI is InChI=1S/C31H29ClN2O2/c1-19-9-11-21(12-10-19)29(36)28-26(20-7-5-4-6-8-20)27-24(17-31(2,3)18-25(27)35)34(30(28)33)23-15-13-22(32)14-16-23/h4-16,26,33,36H,17-18H2,1-3H3/b29-28+,33-30-.
What are the key properties of (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one?
(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 497.04 g/mol, XLogP of 7.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135593131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).