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

C32H22BrClFN3O4 — CID 126310670

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

2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126310670) has the molecular formula C32H22BrClFN3O4 and a molecular weight of 646.90 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126310670
• Molecular Formula: C32H22BrClFN3O4
• Molecular Weight: 646.90 g/mol
• Exact Mass: 645.05
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1cccc(F)c1
• InChI: InChI=1S/C32H22BrClFN3O4/c1-2-40-26-16-21(28(33)29(34)30(26)41-18-19-8-7-10-22(35)14-19)17-36-38-31(27-15-20-9-3-6-13-25(20)42-27)37-24-12-5-4-11-23(24)32(38)39/h3-17H,2,18H2,1H3
• InChIKey: LIXAGHNLPLEWSP-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.90
LogP ≤ 5	8.22
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-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126310670) is 2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1cccc(F)c1.

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

The InChIKey is LIXAGHNLPLEWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrClFN3O4/c1-2-40-26-16-21(28(33)29(34)30(26)41-18-19-8-7-10-22(35)14-19)17-36-38-31(27-15-20-9-3-6-13-25(20)42-27)37-24-12-5-4-11-23(24)32(38)39/h3-17H,2,18H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 646.90 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).