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

C28H23ClN2O2 — CID 135570126

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

(3E,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135570126) has the molecular formula C28H23ClN2O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is (3E,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135570126
• Molecular Formula: C28H23ClN2O2
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.14
• IUPAC Name: (3E,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccccc2)/[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N/1c1ccccc1
• InChI: InChI=1S/C28H23ClN2O2/c29-20-16-14-18(15-17-20)24-25-22(12-7-13-23(25)32)31(21-10-5-2-6-11-21)28(30)26(24)27(33)19-8-3-1-4-9-19/h1-6,8-11,14-17,24,30,33H,7,12-13H2/b27-26+,30-28-/t24-/m0/s1
• InChIKey: XISVZPICKJVYHI-ORONTBCASA-N
• XLogP: 6.90
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	6.90
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,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one (CID 135570126) is (3E,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (3E,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N/1c1ccccc1.

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

The InChIKey is XISVZPICKJVYHI-ORONTBCASA-N. The full InChI is InChI=1S/C28H23ClN2O2/c29-20-16-14-18(15-17-20)24-25-22(12-7-13-23(25)32)31(21-10-5-2-6-11-21)28(30)26(24)27(33)19-8-3-1-4-9-19/h1-6,8-11,14-17,24,30,33H,7,12-13H2/b27-26+,30-28-/t24-/m0/s1.

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

(3E,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 454.96 g/mol, XLogP of 6.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4R)-4-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135570126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).