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

C32H22Br2ClN3O4 — CID 126293724

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126293724) has the molecular formula C32H22Br2ClN3O4 and a molecular weight of 707.81 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126293724
• Molecular Formula: C32H22Br2ClN3O4
• Molecular Weight: 707.81 g/mol
• Exact Mass: 704.97
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C32H22Br2ClN3O4/c1-18-7-9-19(10-8-18)17-41-30-26(40-2)15-21(28(34)29(30)35)16-36-38-31(37-24-6-4-3-5-23(24)32(38)39)27-14-20-13-22(33)11-12-25(20)42-27/h3-16H,17H2,1-2H3
• InChIKey: WSJCJUFSXXAJAQ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.81
LogP ≤ 5	8.77
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-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126293724) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

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

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

The InChIKey is WSJCJUFSXXAJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Br2ClN3O4/c1-18-7-9-19(10-8-18)17-41-30-26(40-2)15-21(28(34)29(30)35)16-36-38-31(37-24-6-4-3-5-23(24)32(38)39)27-14-20-13-22(33)11-12-25(20)42-27/h3-16H,17H2,1-2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 707.81 g/mol, XLogP of 8.77, 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-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126293724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).