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

C31H28ClN3O4 — CID 135569190

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

(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135569190) has the molecular formula C31H28ClN3O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-(3-nitrophenyl)-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-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135569190
• Molecular Formula: C31H28ClN3O4
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.18
• IUPAC Name: (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H28ClN3O4/c1-18-7-9-19(10-8-18)29(37)28-26(20-5-4-6-23(15-20)35(38)39)27-24(16-31(2,3)17-25(27)36)34(30(28)33)22-13-11-21(32)12-14-22/h4-15,26,33,37H,16-17H2,1-3H3/b29-28+,33-30-
• InChIKey: FTCZAKQJDDXGIR-ITZMRVJLSA-N
• XLogP: 7.75
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	7.75
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 (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-(3-nitrophenyl)-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-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one (CID 135569190) is (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-(3-nitrophenyl)-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-(3-nitrophenyl)-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-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccc([N+](=O)[O-])c2)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-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one?

The InChIKey is FTCZAKQJDDXGIR-ITZMRVJLSA-N. The full InChI is InChI=1S/C31H28ClN3O4/c1-18-7-9-19(10-8-18)29(37)28-26(20-5-4-6-23(15-20)35(38)39)27-24(16-31(2,3)17-25(27)36)34(30(28)33)22-13-11-21(32)12-14-22/h4-15,26,33,37H,16-17H2,1-3H3/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-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one?

(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 542.04 g/mol, XLogP of 7.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135569190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).