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

C25H18BrN3O3 — CID 126310006

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126310006) has the molecular formula C25H18BrN3O3 and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126310006
• Molecular Formula: C25H18BrN3O3
• Molecular Weight: 488.34 g/mol
• Exact Mass: 487.05
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: CCOc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C25H18BrN3O3/c1-2-31-19-10-7-16(8-11-19)15-27-29-24(28-21-6-4-3-5-20(21)25(29)30)23-14-17-13-18(26)9-12-22(17)32-23/h3-15H,2H2,1H3
• InChIKey: KCHWZSCNWDKWCD-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.34
LogP ≤ 5	5.85
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 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126310006) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1.

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

The InChIKey is KCHWZSCNWDKWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O3/c1-2-31-19-10-7-16(8-11-19)15-27-29-24(28-21-6-4-3-5-20(21)25(29)30)23-14-17-13-18(26)9-12-22(17)32-23/h3-15H,2H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 488.34 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).