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

C31H21Br2N3O3 — CID 126314131

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126314131) has the molecular formula C31H21Br2N3O3 and a molecular weight of 643.34 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126314131
• Molecular Formula: C31H21Br2N3O3
• Molecular Weight: 643.34 g/mol
• Exact Mass: 640.99
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: Cc1ccc(COc2ccc(Br)cc2C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C31H21Br2N3O3/c1-19-6-8-20(9-7-19)18-38-27-12-10-24(33)15-22(27)17-34-36-30(35-26-5-3-2-4-25(26)31(36)37)29-16-21-14-23(32)11-13-28(21)39-29/h2-17H,18H2,1H3
• InChIKey: VOGDKEIZNQKXEY-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.34
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126314131) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is Cc1ccc(COc2ccc(Br)cc2C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1.

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

The InChIKey is VOGDKEIZNQKXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Br2N3O3/c1-19-6-8-20(9-7-19)18-38-27-12-10-24(33)15-22(27)17-34-36-30(35-26-5-3-2-4-25(26)31(36)37)29-16-21-14-23(32)11-13-28(21)39-29/h2-17H,18H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 643.34 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126314131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).