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

C21H10Br3N3O3 — CID 126284159

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one (PubChem CID 126284159) has the molecular formula C21H10Br3N3O3 and a molecular weight of 592.04 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126284159
• Molecular Formula: C21H10Br3N3O3
• Molecular Weight: 592.04 g/mol
• Exact Mass: 588.83
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)c(Br)o1
• InChI: InChI=1S/C21H10Br3N3O3/c22-12-5-6-17-11(7-12)8-18(30-17)20-26-16-4-2-1-3-14(16)21(28)27(20)25-10-13-9-15(23)19(24)29-13/h1-10H
• InChIKey: CJYVPHUAABTEQY-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 73.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.04
LogP ≤ 5	6.57
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-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one (CID 126284159) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)c(Br)o1.

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

The InChIKey is CJYVPHUAABTEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Br3N3O3/c22-12-5-6-17-11(7-12)8-18(30-17)20-26-16-4-2-1-3-14(16)21(28)27(20)25-10-13-9-15(23)19(24)29-13/h1-10H.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one has a molecular weight of 592.04 g/mol, XLogP of 6.57, 3 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-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126284159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).