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

C31H29BrN2O3 — CID 136868587

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

(4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 136868587) has the molecular formula C31H29BrN2O3 and a molecular weight of 557.49 g/mol. Its IUPAC name is (4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 136868587
• Molecular Formula: C31H29BrN2O3
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.14
• IUPAC Name: (4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)[C@@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C31H29BrN2O3/c1-31(2)17-24-27(25(35)18-31)26(19-9-15-23(37-3)16-10-19)28(29(36)20-7-5-4-6-8-20)30(33)34(24)22-13-11-21(32)12-14-22/h4-16,26,33,36H,17-18H2,1-3H3/b29-28?,33-30-/t26-/m0/s1
• InChIKey: AAZXHRUXGQGEGL-ZRNXHVHMSA-N
• XLogP: 7.65
• TPSA: 73.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of (4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (CID 136868587) is (4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

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

The canonical SMILES for (4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)[C@@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccc(Br)cc1.

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

The InChIKey is AAZXHRUXGQGEGL-ZRNXHVHMSA-N. The full InChI is InChI=1S/C31H29BrN2O3/c1-31(2)17-24-27(25(35)18-31)26(19-9-15-23(37-3)16-10-19)28(29(36)20-7-5-4-6-8-20)30(33)34(24)22-13-11-21(32)12-14-22/h4-16,26,33,36H,17-18H2,1-3H3/b29-28?,33-30-/t26-/m0/s1.

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

(4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 557.49 g/mol, XLogP of 7.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 136868587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).