2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide

C31H20FIN4O4 — CID 126304830

About 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126304830) has the molecular formula C31H20FIN4O4 and a molecular weight of 658.43 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126304830
• Molecular Formula: C31H20FIN4O4
• Molecular Weight: 658.43 g/mol
• Exact Mass: 658.05
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1I)Nc1ccccc1F
• InChI: InChI=1S/C31H20FIN4O4/c32-22-9-3-5-11-25(22)35-29(38)18-40-27-14-13-19(15-23(27)33)17-34-37-30(28-16-20-7-1-6-12-26(20)41-28)36-24-10-4-2-8-21(24)31(37)39/h1-17H,18H2,(H,35,38)
• InChIKey: NSIAAJPPKGKNPT-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.43
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide (CID 126304830) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1I)Nc1ccccc1F.

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

The InChIKey is NSIAAJPPKGKNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20FIN4O4/c32-22-9-3-5-11-25(22)35-29(38)18-40-27-14-13-19(15-23(27)33)17-34-37-30(28-16-20-7-1-6-12-26(20)41-28)36-24-10-4-2-8-21(24)31(37)39/h1-17H,18H2,(H,35,38).

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

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 658.43 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126304830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).