6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

C28H25Br2ClFN3O3 — CID 126321635

About 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126321635) has the molecular formula C28H25Br2ClFN3O3 and a molecular weight of 665.79 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
• PubChem CID: 126321635
• Molecular Formula: C28H25Br2ClFN3O3
• Molecular Weight: 665.79 g/mol
• Exact Mass: 662.99
• IUPAC Name: 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccccc2F)c(Cl)c1Br
• InChI: InChI=1S/C28H25Br2ClFN3O3/c1-3-5-10-24-34-22-12-11-19(29)14-20(22)28(36)35(24)33-15-18-13-23(37-4-2)27(26(31)25(18)30)38-16-17-8-6-7-9-21(17)32/h6-9,11-15H,3-5,10,16H2,1-2H3
• InChIKey: JNFVSCJNLVXQFB-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	7.92
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 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126321635) is 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccccc2F)c(Cl)c1Br.

What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?

The InChIKey is JNFVSCJNLVXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2ClFN3O3/c1-3-5-10-24-34-22-12-11-19(29)14-20(22)28(36)35(24)33-15-18-13-23(37-4-2)27(26(31)25(18)30)38-16-17-8-6-7-9-21(17)32/h6-9,11-15H,3-5,10,16H2,1-2H3.

What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?

6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 665.79 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126321635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).