3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C25H17BrClN3O4 — CID 126304666

About 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126304666) has the molecular formula C25H17BrClN3O4 and a molecular weight of 538.79 g/mol. Its IUPAC name is 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126304666
• Molecular Formula: C25H17BrClN3O4
• Molecular Weight: 538.79 g/mol
• Exact Mass: 537.01
• IUPAC Name: 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(OC)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Br
• InChI: InChI=1S/C25H17BrClN3O4/c1-32-21-12-22(33-2)18(26)10-15(21)13-28-30-24(29-19-6-4-3-5-17(19)25(30)31)23-11-14-9-16(27)7-8-20(14)34-23/h3-13H,1-2H3
• InChIKey: ZMYHRDOTBZXSHJ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.79
LogP ≤ 5	6.12
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-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126304666) is 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is COc1cc(OC)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Br.

What is the InChIKey of 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is ZMYHRDOTBZXSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3O4/c1-32-21-12-22(33-2)18(26)10-15(21)13-28-30-24(29-19-6-4-3-5-17(19)25(30)31)23-11-14-9-16(27)7-8-20(14)34-23/h3-13H,1-2H3.

What are the key properties of 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 538.79 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126304666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).