2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide

C33H23BrClFN4O5 — CID 126299814

About 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126299814) has the molecular formula C33H23BrClFN4O5 and a molecular weight of 689.92 g/mol. Its IUPAC name is 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126299814
• Molecular Formula: C33H23BrClFN4O5
• Molecular Weight: 689.92 g/mol
• Exact Mass: 688.05
• IUPAC Name: 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C33H23BrClFN4O5/c1-2-43-28-15-20(23(34)16-29(28)44-18-31(41)38-26-10-6-4-8-24(26)36)17-37-40-32(39-25-9-5-3-7-22(25)33(40)42)30-14-19-13-21(35)11-12-27(19)45-30/h3-17H,2,18H2,1H3,(H,38,41)
• InChIKey: JAWUSIWROXTPTJ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.92
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126299814) is 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1F.

What is the InChIKey of 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is JAWUSIWROXTPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrClFN4O5/c1-2-43-28-15-20(23(34)16-29(28)44-18-31(41)38-26-10-6-4-8-24(26)36)17-37-40-32(39-25-9-5-3-7-22(25)33(40)42)30-14-19-13-21(35)11-12-27(19)45-30/h3-17H,2,18H2,1H3,(H,38,41).

What are the key properties of 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 689.92 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126299814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).