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

C26H20BrN3O3 — CID 126294107

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126294107) has the molecular formula C26H20BrN3O3 and a molecular weight of 502.37 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126294107
• Molecular Formula: C26H20BrN3O3
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.07
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: CC(C)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C26H20BrN3O3/c1-16(2)32-20-10-7-17(8-11-20)15-28-30-25(29-22-6-4-3-5-21(22)26(30)31)24-14-18-13-19(27)9-12-23(18)33-24/h3-16H,1-2H3
• InChIKey: BBICRRCRKHCAKE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	6.24
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-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126294107) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is CC(C)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1.

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

The InChIKey is BBICRRCRKHCAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O3/c1-16(2)32-20-10-7-17(8-11-20)15-28-30-25(29-22-6-4-3-5-21(22)26(30)31)24-14-18-13-19(27)9-12-23(18)33-24/h3-16H,1-2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 502.37 g/mol, XLogP of 6.24, 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-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).