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

C31H30N2O2 — CID 136868573

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

(4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 136868573) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is (4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 136868573
• Molecular Formula: C31H30N2O2
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.23
• IUPAC Name: (4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccccc1
• InChI: InChI=1S/C31H30N2O2/c1-20-14-16-21(17-15-20)26-27-24(18-31(2,3)19-25(27)34)33(23-12-8-5-9-13-23)30(32)28(26)29(35)22-10-6-4-7-11-22/h4-17,26,32,35H,18-19H2,1-3H3/b29-28?,32-30-/t26-/m1/s1
• InChIKey: JOQDIRJNYZTIKE-IABORDRTSA-N
• XLogP: 7.19
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one (CID 136868573) is (4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one.

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

The canonical SMILES for (4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccccc1.

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

The InChIKey is JOQDIRJNYZTIKE-IABORDRTSA-N. The full InChI is InChI=1S/C31H30N2O2/c1-20-14-16-21(17-15-20)26-27-24(18-31(2,3)19-25(27)34)33(23-12-8-5-9-13-23)30(32)28(26)29(35)22-10-6-4-7-11-22/h4-17,26,32,35H,18-19H2,1-3H3/b29-28?,32-30-/t26-/m1/s1.

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

(4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 462.59 g/mol, XLogP of 7.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 136868573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).