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

C29H25ClN2O2 — CID 135570063

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

(3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135570063) has the molecular formula C29H25ClN2O2 and a molecular weight of 468.98 g/mol. Its IUPAC name is (3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135570063
• Molecular Formula: C29H25ClN2O2
• Molecular Weight: 468.98 g/mol
• Exact Mass: 468.16
• IUPAC Name: (3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(C)cc2)/[C@@H](c2ccccc2)C2=C(CCCC2=O)N/1c1cccc(Cl)c1
• InChI: InChI=1S/C29H25ClN2O2/c1-18-13-15-20(16-14-18)28(34)27-25(19-7-3-2-4-8-19)26-23(11-6-12-24(26)33)32(29(27)31)22-10-5-9-21(30)17-22/h2-5,7-10,13-17,25,31,34H,6,11-12H2,1H3/b28-27+,31-29-/t25-/m0/s1
• InChIKey: VEXRQVKEXBVURQ-GLBXYWRQSA-N
• XLogP: 7.21
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.98
LogP ≤ 5	7.21
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)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one (CID 135570063) is (3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/[C@@H](c2ccccc2)C2=C(CCCC2=O)N/1c1cccc(Cl)c1.

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

The InChIKey is VEXRQVKEXBVURQ-GLBXYWRQSA-N. The full InChI is InChI=1S/C29H25ClN2O2/c1-18-13-15-20(16-14-18)28(34)27-25(19-7-3-2-4-8-19)26-23(11-6-12-24(26)33)32(29(27)31)22-10-5-9-21(30)17-22/h2-5,7-10,13-17,25,31,34H,6,11-12H2,1H3/b28-27+,31-29-/t25-/m0/s1.

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

(3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 468.98 g/mol, XLogP of 7.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4R)-1-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-phenyl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135570063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).