2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide

C32H22BrClN4O5 — CID 126296967

About 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126296967) has the molecular formula C32H22BrClN4O5 and a molecular weight of 657.91 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126296967
• Molecular Formula: C32H22BrClN4O5
• Molecular Weight: 657.91 g/mol
• Exact Mass: 656.05
• IUPAC Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C32H22BrClN4O5/c1-41-27-14-19(13-24(34)30(27)42-18-29(39)36-22-7-3-2-4-8-22)17-35-38-31(37-25-10-6-5-9-23(25)32(38)40)28-16-20-15-21(33)11-12-26(20)43-28/h2-17H,18H2,1H3,(H,36,39)
• InChIKey: NGSGZKHGSQPISV-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.91
LogP ≤ 5	7.13
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-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (CID 126296967) is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is NGSGZKHGSQPISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrClN4O5/c1-41-27-14-19(13-24(34)30(27)42-18-29(39)36-22-7-3-2-4-8-22)17-35-38-31(37-25-10-6-5-9-23(25)32(38)40)28-16-20-15-21(33)11-12-26(20)43-28/h2-17H,18H2,1H3,(H,36,39).

What are the key properties of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 657.91 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126296967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).