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

C34H20Br2N4O5 — CID 126310177

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126310177) has the molecular formula C34H20Br2N4O5 and a molecular weight of 724.37 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126310177
• Molecular Formula: C34H20Br2N4O5
• Molecular Weight: 724.37 g/mol
• Exact Mass: 721.98
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1cccc2ccccc12
• InChI: InChI=1S/C34H20Br2N4O5/c35-24-12-13-30-22(14-24)16-31(45-30)33-38-28-11-4-3-10-27(28)34(41)39(33)37-18-23-15-25(36)17-29(40(42)43)32(23)44-19-21-8-5-7-20-6-1-2-9-26(20)21/h1-18H,19H2
• InChIKey: IWNPQKRUJIGCEB-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.37
LogP ≤ 5	8.86
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-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126310177) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1cccc2ccccc12.

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

The InChIKey is IWNPQKRUJIGCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20Br2N4O5/c35-24-12-13-30-22(14-24)16-31(45-30)33-38-28-11-4-3-10-27(28)34(41)39(33)37-18-23-15-25(36)17-29(40(42)43)32(23)44-19-21-8-5-7-20-6-1-2-9-26(20)21/h1-18H,19H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 724.37 g/mol, XLogP of 8.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).