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

C31H20BrClN4O6 — CID 126301254

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126301254) has the molecular formula C31H20BrClN4O6 and a molecular weight of 659.88 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126301254
• Molecular Formula: C31H20BrClN4O6
• Molecular Weight: 659.88 g/mol
• Exact Mass: 658.03
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H20BrClN4O6/c1-41-27-15-22(33)13-20(29(27)42-17-18-6-9-23(10-7-18)37(39)40)16-34-36-30(35-25-5-3-2-4-24(25)31(36)38)28-14-19-12-21(32)8-11-26(19)43-28/h2-16H,17H2,1H3
• InChIKey: CKOWCIGECQZCTE-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.88
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126301254) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is CKOWCIGECQZCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrClN4O6/c1-41-27-15-22(33)13-20(29(27)42-17-18-6-9-23(10-7-18)37(39)40)16-34-36-30(35-25-5-3-2-4-24(25)31(36)38)28-14-19-12-21(32)8-11-26(19)43-28/h2-16H,17H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 659.88 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126301254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).