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

C30H27ClN2O4 — CID 135698101

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

(3E)-4-(2-chlorophenyl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135698101) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is (3E)-4-(2-chlorophenyl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E)-4-(2-chlorophenyl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135698101
• Molecular Formula: C30H27ClN2O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.17
• IUPAC Name: (3E)-4-(2-chlorophenyl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccccc2Cl)C2=C(CCCC2=O)N/1c1cc(OC)ccc1OC
• InChI: InChI=1S/C30H27ClN2O4/c1-36-19-15-16-25(37-2)23(17-19)33-22-13-8-14-24(34)27(22)26(20-11-6-7-12-21(20)31)28(30(33)32)29(35)18-9-4-3-5-10-18/h3-7,9-12,15-17,26,32,35H,8,13-14H2,1-2H3/b29-28+,32-30-
• InChIKey: NDOGZEXTGLNWEV-JUSAUZGOSA-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 (3E)-4-(2-chlorophenyl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E)-4-(2-chlorophenyl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 135698101) is (3E)-4-(2-chlorophenyl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (3E)-4-(2-chlorophenyl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccccc2Cl)C2=C(CCCC2=O)N/1c1cc(OC)ccc1OC.

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

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

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

(3E)-4-(2-chlorophenyl)-1-(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 (3E)-4-(2-chlorophenyl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135698101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).