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

C24H15BrN4O5 — CID 126294094

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

2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126294094) has the molecular formula C24H15BrN4O5 and a molecular weight of 519.31 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126294094
• Molecular Formula: C24H15BrN4O5
• Molecular Weight: 519.31 g/mol
• Exact Mass: 518.02
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H15BrN4O5/c1-33-22-17(25)10-14(11-19(22)29(31)32)13-26-28-23(21-12-15-6-2-5-9-20(15)34-21)27-18-8-4-3-7-16(18)24(28)30/h2-13H,1H3
• InChIKey: AXPQAVNOPLNJEY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.31
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (CID 126294094) is 2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is AXPQAVNOPLNJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN4O5/c1-33-22-17(25)10-14(11-19(22)29(31)32)13-26-28-23(21-12-15-6-2-5-9-20(15)34-21)27-18-8-4-3-7-16(18)24(28)30/h2-13H,1H3.

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

2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 519.31 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).