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

C30H27ClN2O4 — CID 136868614

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

(4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 136868614) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is (4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 136868614
• Molecular Formula: C30H27ClN2O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.17
• IUPAC Name: (4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)[C@@H](c2cc(OC)ccc2OC)C2=C(CCCC2=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H27ClN2O4/c1-36-21-15-16-25(37-2)22(17-21)26-27-23(9-6-10-24(27)34)33(20-13-11-19(31)12-14-20)30(32)28(26)29(35)18-7-4-3-5-8-18/h3-5,7-8,11-17,26,32,35H,6,9-10H2,1-2H3/b29-28?,32-30-/t26-/m0/s1
• InChIKey: OAOSYTWGORSIFZ-IGRGXMCESA-N
• XLogP: 6.91
• TPSA: 82.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	6.91
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 (4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 136868614) is (4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)[C@@H](c2cc(OC)ccc2OC)C2=C(CCCC2=O)N1c1ccc(Cl)cc1.

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

The InChIKey is OAOSYTWGORSIFZ-IGRGXMCESA-N. The full InChI is InChI=1S/C30H27ClN2O4/c1-36-21-15-16-25(37-2)22(17-21)26-27-23(9-6-10-24(27)34)33(20-13-11-19(31)12-14-20)30(32)28(26)29(35)18-7-4-3-5-8-18/h3-5,7-8,11-17,26,32,35H,6,9-10H2,1-2H3/b29-28?,32-30-/t26-/m0/s1.

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

(4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 515.01 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 136868614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).