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

C32H21Br2ClFN3O4 — CID 126310396

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126310396) has the molecular formula C32H21Br2ClFN3O4 and a molecular weight of 725.80 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126310396
• Molecular Formula: C32H21Br2ClFN3O4
• Molecular Weight: 725.80 g/mol
• Exact Mass: 722.96
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1F
• InChI: InChI=1S/C32H21Br2ClFN3O4/c1-2-41-26-15-20(28(34)29(35)30(26)42-17-18-7-3-5-9-23(18)36)16-37-39-31(38-24-10-6-4-8-22(24)32(39)40)27-14-19-13-21(33)11-12-25(19)43-27/h3-16H,2,17H2,1H3
• InChIKey: JKMMETGYTRTQFA-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.80
LogP ≤ 5	8.99
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-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126310396) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)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-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1F.

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

The InChIKey is JKMMETGYTRTQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Br2ClFN3O4/c1-2-41-26-15-20(28(34)29(35)30(26)42-17-18-7-3-5-9-23(18)36)16-37-39-31(38-24-10-6-4-8-22(24)32(39)40)27-14-19-13-21(33)11-12-25(19)43-27/h3-16H,2,17H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 725.80 g/mol, XLogP of 8.99, 8 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-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).