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

C31H26BrF3N2O2 — CID 135510893

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

4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135510893) has the molecular formula C31H26BrF3N2O2 and a molecular weight of 595.46 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135510893
• Molecular Formula: C31H26BrF3N2O2
• Molecular Weight: 595.46 g/mol
• Exact Mass: 594.11
• IUPAC Name: 4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)C(c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C31H26BrF3N2O2/c1-30(2)16-23-26(24(38)17-30)25(18-12-14-20(32)15-13-18)27(28(39)19-8-4-3-5-9-19)29(36)37(23)22-11-7-6-10-21(22)31(33,34)35/h3-15,25,36,39H,16-17H2,1-2H3/b28-27?,36-29-
• InChIKey: KILWLBGDVCTFHB-MKBWCDCFSA-N
• XLogP: 8.66
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.46
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one (CID 135510893) is 4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one.

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

The canonical SMILES for 4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)C(c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccccc1C(F)(F)F.

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

The InChIKey is KILWLBGDVCTFHB-MKBWCDCFSA-N. The full InChI is InChI=1S/C31H26BrF3N2O2/c1-30(2)16-23-26(24(38)17-30)25(18-12-14-20(32)15-13-18)27(28(39)19-8-4-3-5-9-19)29(36)37(23)22-11-7-6-10-21(22)31(33,34)35/h3-15,25,36,39H,16-17H2,1-2H3/b28-27?,36-29-.

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

4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 595.46 g/mol, XLogP of 8.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135510893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).