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

C32H31FN2O2 — CID 135593119

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

(3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135593119) has the molecular formula C32H31FN2O2 and a molecular weight of 494.61 g/mol. Its IUPAC name is (3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135593119
• Molecular Formula: C32H31FN2O2
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.24
• IUPAC Name: (3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N/1c1ccccc1C
• InChI: InChI=1S/C32H31FN2O2/c1-19-13-15-21(16-14-19)30(37)29-27(22-10-6-7-11-23(22)33)28-25(17-32(3,4)18-26(28)36)35(31(29)34)24-12-8-5-9-20(24)2/h5-16,27,34,37H,17-18H2,1-4H3/b30-29+,34-31-
• InChIKey: CSPXLTUUUINNAQ-NLVGGGPJSA-N
• XLogP: 7.64
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	7.64
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 (3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of (3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one (CID 135593119) is (3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one.

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

The canonical SMILES for (3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N/1c1ccccc1C.

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

The InChIKey is CSPXLTUUUINNAQ-NLVGGGPJSA-N. The full InChI is InChI=1S/C32H31FN2O2/c1-19-13-15-21(16-14-19)30(37)29-27(22-10-6-7-11-23(22)33)28-25(17-32(3,4)18-26(28)36)35(31(29)34)24-12-8-5-9-20(24)2/h5-16,27,34,37H,17-18H2,1-4H3/b30-29+,34-31-.

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

(3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 494.61 g/mol, XLogP of 7.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135593119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).