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

C31H20Br2FN3O4 — CID 126291193

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126291193) has the molecular formula C31H20Br2FN3O4 and a molecular weight of 677.32 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126291193
• Molecular Formula: C31H20Br2FN3O4
• Molecular Weight: 677.32 g/mol
• Exact Mass: 674.98
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(F)cc1
• InChI: InChI=1S/C31H20Br2FN3O4/c1-39-27-14-20(24(33)15-28(27)40-17-18-6-9-22(34)10-7-18)16-35-37-30(36-25-5-3-2-4-23(25)31(37)38)29-13-19-12-21(32)8-11-26(19)41-29/h2-16H,17H2,1H3
• InChIKey: SMRYDPVECCYTJT-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.32
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126291193) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(F)cc1.

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

The InChIKey is SMRYDPVECCYTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2FN3O4/c1-39-27-14-20(24(33)15-28(27)40-17-18-6-9-22(34)10-7-18)16-35-37-30(36-25-5-3-2-4-23(25)31(37)38)29-13-19-12-21(32)8-11-26(19)41-29/h2-16H,17H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 677.32 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126291193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).