1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

C31H29ClN2O4 — CID 135519530

About 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135519530) has the molecular formula C31H29ClN2O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135519530
• Molecular Formula: C31H29ClN2O4
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.18
• IUPAC Name: 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccc(C)cc2)C(c2cc(OC)ccc2OC)C2=C(CCCC2=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H29ClN2O4/c1-18-7-9-19(10-8-18)30(36)29-27(23-17-22(37-2)15-16-26(23)38-3)28-24(5-4-6-25(28)35)34(31(29)33)21-13-11-20(32)12-14-21/h7-17,27,33,36H,4-6H2,1-3H3/b30-29?,33-31-
• InChIKey: CSORLFYLKRMVRJ-MWIAIMRISA-N
• XLogP: 7.22
• TPSA: 82.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	7.22
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 135519530) is 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

What is the SMILES notation for 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The canonical SMILES for 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1/C(=C(O)c2ccc(C)cc2)C(c2cc(OC)ccc2OC)C2=C(CCCC2=O)N1c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is CSORLFYLKRMVRJ-MWIAIMRISA-N. The full InChI is InChI=1S/C31H29ClN2O4/c1-18-7-9-19(10-8-18)30(36)29-27(23-17-22(37-2)15-16-26(23)38-3)28-24(5-4-6-25(28)35)34(31(29)33)21-13-11-20(32)12-14-21/h7-17,27,33,36H,4-6H2,1-3H3/b30-29?,33-31-.

What are the key properties of 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 529.04 g/mol, XLogP of 7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135519530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).