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

C35H32BrClFN3O4 — CID 126309887

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

3-[[2-bromo-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126309887) has the molecular formula C35H32BrClFN3O4 and a molecular weight of 693.01 g/mol. Its IUPAC name is 3-[[2-bromo-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-bromo-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126309887
• Molecular Formula: C35H32BrClFN3O4
• Molecular Weight: 693.01 g/mol
• Exact Mass: 691.12
• IUPAC Name: 3-[[2-bromo-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3ccc(F)cc3)c(Cl)c2Br)cc1C(C)C
• InChI: InChI=1S/C35H32BrClFN3O4/c1-6-44-29-15-21(4)27(17-26(29)20(2)3)34-40-28-10-8-7-9-25(28)35(42)41(34)39-18-23-16-30(43-5)33(32(37)31(23)36)45-19-22-11-13-24(38)14-12-22/h7-18,20H,6,19H2,1-5H3
• InChIKey: HVMRUZFACNLHHL-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.01
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-bromo-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126309887) is 3-[[2-bromo-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2-bromo-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3ccc(F)cc3)c(Cl)c2Br)cc1C(C)C.

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

The InChIKey is HVMRUZFACNLHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrClFN3O4/c1-6-44-29-15-21(4)27(17-26(29)20(2)3)34-40-28-10-8-7-9-25(28)35(42)41(34)39-18-23-16-30(43-5)33(32(37)31(23)36)45-19-22-11-13-24(38)14-12-22/h7-18,20H,6,19H2,1-5H3.

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

3-[[2-bromo-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 693.01 g/mol, XLogP of 8.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126309887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).