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

C31H29ClN2O4 — CID 135726252

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

(3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135726252) has the molecular formula C31H29ClN2O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is (3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135726252
• Molecular Formula: C31H29ClN2O4
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.18
• IUPAC Name: (3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccccc2)/[C@@H](c2cc(OC)ccc2OC)C2=C(CCCC2=O)N/1c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C31H29ClN2O4/c1-18-12-13-20(16-23(18)32)34-24-10-7-11-25(35)28(24)27(22-17-21(37-2)14-15-26(22)38-3)29(31(34)33)30(36)19-8-5-4-6-9-19/h4-6,8-9,12-17,27,33,36H,7,10-11H2,1-3H3/b30-29+,33-31-/t27-/m0/s1
• InChIKey: WBCGPAZITRYXLA-CRGPNMGUSA-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 (3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 135726252) is (3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/[C@@H](c2cc(OC)ccc2OC)C2=C(CCCC2=O)N/1c1ccc(C)c(Cl)c1.

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

The InChIKey is WBCGPAZITRYXLA-CRGPNMGUSA-N. The full InChI is InChI=1S/C31H29ClN2O4/c1-18-12-13-20(16-23(18)32)34-24-10-7-11-25(35)28(24)27(22-17-21(37-2)14-15-26(22)38-3)29(31(34)33)30(36)19-8-5-4-6-9-19/h4-6,8-9,12-17,27,33,36H,7,10-11H2,1-3H3/b30-29+,33-31-/t27-/m0/s1.

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

(3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)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 (3E,4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135726252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).