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

C32H23BrClN3O4 — CID 126283739

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126283739) has the molecular formula C32H23BrClN3O4 and a molecular weight of 628.91 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126283739
• Molecular Formula: C32H23BrClN3O4
• Molecular Weight: 628.91 g/mol
• Exact Mass: 627.06
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(C)c1
• InChI: InChI=1S/C32H23BrClN3O4/c1-19-6-5-7-20(12-19)18-40-30-25(34)13-21(14-28(30)39-2)17-35-37-31(36-26-9-4-3-8-24(26)32(37)38)29-16-22-15-23(33)10-11-27(22)41-29/h3-17H,18H2,1-2H3
• InChIKey: BDQRGIQOMBXRKT-UHFFFAOYSA-N
• XLogP: 8.00
• 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	628.91
LogP ≤ 5	8.00
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-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126283739) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(C)c1.

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

The InChIKey is BDQRGIQOMBXRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrClN3O4/c1-19-6-5-7-20(12-19)18-40-30-25(34)13-21(14-28(30)39-2)17-35-37-31(36-26-9-4-3-8-24(26)32(37)38)29-16-22-15-23(33)10-11-27(22)41-29/h3-17H,18H2,1-2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 628.91 g/mol, XLogP of 8.00, 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-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126283739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).