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

C24H16BrN3O4 — CID 137036318

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

2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 137036318) has the molecular formula C24H16BrN3O4 and a molecular weight of 490.31 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 137036318
• Molecular Formula: C24H16BrN3O4
• Molecular Weight: 490.31 g/mol
• Exact Mass: 489.03
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1cc(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1O
• InChI: InChI=1S/C24H16BrN3O4/c1-31-20-12-16(25)10-15(22(20)29)13-26-28-23(21-11-14-6-2-5-9-19(14)32-21)27-18-8-4-3-7-17(18)24(28)30/h2-13,29H,1H3
• InChIKey: QBDUVGILEKXMMX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 89.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.31
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 137036318) is 2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is COc1cc(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1O.

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

The InChIKey is QBDUVGILEKXMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O4/c1-31-20-12-16(25)10-15(22(20)29)13-26-28-23(21-11-14-6-2-5-9-19(14)32-21)27-18-8-4-3-7-17(18)24(28)30/h2-13,29H,1H3.

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

2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 490.31 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137036318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).