3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C34H31BrFN3O3 — CID 126302139

About 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126302139) has the molecular formula C34H31BrFN3O3 and a molecular weight of 628.54 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126302139
• Molecular Formula: C34H31BrFN3O3
• Molecular Weight: 628.54 g/mol
• Exact Mass: 627.15
• IUPAC Name: 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OCc2ccc(F)cc2)cc1C(C)C
• InChI: InChI=1S/C34H31BrFN3O3/c1-5-41-32-16-22(4)29(18-28(32)21(2)3)33-38-30-9-7-6-8-27(30)34(40)39(33)37-19-24-17-25(35)12-15-31(24)42-20-23-10-13-26(36)14-11-23/h6-19,21H,5,20H2,1-4H3
• InChIKey: PWOPMOJTQLNDKZ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126302139) is 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OCc2ccc(F)cc2)cc1C(C)C.

What is the InChIKey of 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is PWOPMOJTQLNDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrFN3O3/c1-5-41-32-16-22(4)29(18-28(32)21(2)3)33-38-30-9-7-6-8-27(30)34(40)39(33)37-19-24-17-25(35)12-15-31(24)42-20-23-10-13-26(36)14-11-23/h6-19,21H,5,20H2,1-4H3.

What are the key properties of 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 628.54 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126302139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).