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

C30H18BrFN4O5 — CID 126289076

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289076) has the molecular formula C30H18BrFN4O5 and a molecular weight of 613.40 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126289076
• Molecular Formula: C30H18BrFN4O5
• Molecular Weight: 613.40 g/mol
• Exact Mass: 612.04
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1F
• InChI: InChI=1S/C30H18BrFN4O5/c31-21-12-13-26-20(14-21)15-27(41-26)29-34-24-10-4-2-8-22(24)30(37)35(29)33-16-18-7-5-11-25(36(38)39)28(18)40-17-19-6-1-3-9-23(19)32/h1-16H,17H2
• InChIKey: PRKKRGDWTFMWML-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.40
LogP ≤ 5	7.08
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-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126289076) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1F.

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

The InChIKey is PRKKRGDWTFMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrFN4O5/c31-21-12-13-26-20(14-21)15-27(41-26)29-34-24-10-4-2-8-22(24)30(37)35(29)33-16-18-7-5-11-25(36(38)39)28(18)40-17-19-6-1-3-9-23(19)32/h1-16H,17H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 613.40 g/mol, XLogP of 7.08, 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-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).