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

C31H29N3O4 — CID 135448075

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

3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135448075) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135448075
• Molecular Formula: C31H29N3O4
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.22
• IUPAC Name: 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)C(c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H29N3O4/c1-19-9-11-20(12-10-19)26-27-24(17-31(2,3)18-25(27)35)33(22-13-15-23(16-14-22)34(37)38)30(32)28(26)29(36)21-7-5-4-6-8-21/h4-16,26,32,36H,17-18H2,1-3H3/b29-28?,32-30-
• InChIKey: VMOSVZLBLFTYSN-CWJXCKKJSA-N
• XLogP: 7.10
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one (CID 135448075) is 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one.

What is the SMILES notation for 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one?

The canonical SMILES for 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)C(c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one?

The InChIKey is VMOSVZLBLFTYSN-CWJXCKKJSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-19-9-11-20(12-10-19)26-27-24(17-31(2,3)18-25(27)35)33(22-13-15-23(16-14-22)34(37)38)30(32)28(26)29(36)21-7-5-4-6-8-21/h4-16,26,32,36H,17-18H2,1-3H3/b29-28?,32-30-.

What are the key properties of 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one?

3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 507.59 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135448075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).