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

C30H17BrCl2N4O5 — CID 126308695

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126308695) has the molecular formula C30H17BrCl2N4O5 and a molecular weight of 664.30 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126308695
• Molecular Formula: C30H17BrCl2N4O5
• Molecular Weight: 664.30 g/mol
• Exact Mass: 661.98
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H17BrCl2N4O5/c31-20-7-10-26-19(13-20)14-28(42-26)29-35-24-4-2-1-3-21(24)30(38)36(29)34-15-17-6-9-27(25(12-17)37(39)40)41-16-18-5-8-22(32)23(33)11-18/h1-15H,16H2
• InChIKey: FHPYFOGFQBLTNO-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.30
LogP ≤ 5	8.25
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-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126308695) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.

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

The InChIKey is FHPYFOGFQBLTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17BrCl2N4O5/c31-20-7-10-26-19(13-20)14-28(42-26)29-35-24-4-2-1-3-21(24)30(38)36(29)34-15-17-6-9-27(25(12-17)37(39)40)41-16-18-5-8-22(32)23(33)11-18/h1-15H,16H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 664.30 g/mol, XLogP of 8.25, 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-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126308695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).