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

C34H30BrClFN3O3 — CID 126284638

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

3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126284638) has the molecular formula C34H30BrClFN3O3 and a molecular weight of 662.99 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126284638
• Molecular Formula: C34H30BrClFN3O3
• Molecular Weight: 662.99 g/mol
• Exact Mass: 661.11
• IUPAC Name: 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3cccc(F)c3)c(Br)c2)cc1C(C)C
• InChI: InChI=1S/C34H30BrClFN3O3/c1-5-42-31-13-21(4)27(17-26(31)20(2)3)33-39-30-12-7-6-11-25(30)34(41)40(33)38-18-23-15-28(35)32(29(36)16-23)43-19-22-9-8-10-24(37)14-22/h6-18,20H,5,19H2,1-4H3
• InChIKey: DHUXTQMCXZIRJO-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.99
LogP ≤ 5	8.91
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-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126284638) is 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3cccc(F)c3)c(Br)c2)cc1C(C)C.

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

The InChIKey is DHUXTQMCXZIRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrClFN3O3/c1-5-42-31-13-21(4)27(17-26(31)20(2)3)33-39-30-12-7-6-11-25(30)34(41)40(33)38-18-23-15-28(35)32(29(36)16-23)43-19-22-9-8-10-24(37)14-22/h6-18,20H,5,19H2,1-4H3.

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

3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 662.99 g/mol, XLogP of 8.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126284638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).