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

C31H21BrN4O6 — CID 126295199

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

2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126295199) has the molecular formula C31H21BrN4O6 and a molecular weight of 625.44 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126295199
• Molecular Formula: C31H21BrN4O6
• Molecular Weight: 625.44 g/mol
• Exact Mass: 624.06
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H21BrN4O6/c1-40-27-15-20(14-24(32)29(27)41-18-19-7-6-9-22(13-19)36(38)39)17-33-35-30(28-16-21-8-2-5-12-26(21)42-28)34-25-11-4-3-10-23(25)31(35)37/h2-17H,18H2,1H3
• InChIKey: KRYIWROLXHWNDB-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.44
LogP ≤ 5	6.95
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-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126295199) is 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is KRYIWROLXHWNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN4O6/c1-40-27-15-20(14-24(32)29(27)41-18-19-7-6-9-22(13-19)36(38)39)17-33-35-30(28-16-21-8-2-5-12-26(21)42-28)34-25-11-4-3-10-23(25)31(35)37/h2-17H,18H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 625.44 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126295199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).