(4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

C33H33ClN2O4 — CID 136868611

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

(4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 136868611) has the molecular formula C33H33ClN2O4 and a molecular weight of 557.09 g/mol. Its IUPAC name is (4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 136868611
• Molecular Formula: C33H33ClN2O4
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.21
• IUPAC Name: (4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)[C@@H](c2cc(OC)ccc2OC)C2=C(CC(C)(C)CC2=O)N1c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C33H33ClN2O4/c1-19-11-12-21(15-24(19)34)36-25-17-33(2,3)18-26(37)29(25)28(23-16-22(39-4)13-14-27(23)40-5)30(32(36)35)31(38)20-9-7-6-8-10-20/h6-16,28,35,38H,17-18H2,1-5H3/b31-30?,35-32-/t28-/m0/s1
• InChIKey: IOPBLNYOIPXTAO-VMSJKEEPSA-N
• XLogP: 7.86
• TPSA: 82.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	7.86
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-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of (4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (CID 136868611) is (4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

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

The canonical SMILES for (4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)[C@@H](c2cc(OC)ccc2OC)C2=C(CC(C)(C)CC2=O)N1c1ccc(C)c(Cl)c1.

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

The InChIKey is IOPBLNYOIPXTAO-VMSJKEEPSA-N. The full InChI is InChI=1S/C33H33ClN2O4/c1-19-11-12-21(15-24(19)34)36-25-17-33(2,3)18-26(37)29(25)28(23-16-22(39-4)13-14-27(23)40-5)30(32(36)35)31(38)20-9-7-6-8-10-20/h6-16,28,35,38H,17-18H2,1-5H3/b31-30?,35-32-/t28-/m0/s1.

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

(4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 557.09 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(3-chloro-4-methylphenyl)-4-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 136868611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).