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

C33H24BrClN4O5 — CID 126298850

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

2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126298850) has the molecular formula C33H24BrClN4O5 and a molecular weight of 671.94 g/mol. Its IUPAC name is 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126298850
• Molecular Formula: C33H24BrClN4O5
• Molecular Weight: 671.94 g/mol
• Exact Mass: 670.06
• IUPAC Name: 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C33H24BrClN4O5/c1-19-7-3-5-9-25(19)37-31(40)18-43-29-16-24(34)21(15-28(29)42-2)17-36-39-32(38-26-10-6-4-8-23(26)33(39)41)30-14-20-13-22(35)11-12-27(20)44-30/h3-17H,18H2,1-2H3,(H,37,40)
• InChIKey: FRBIWYHKMDGGNX-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.94
LogP ≤ 5	7.44
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-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126298850) is 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1C.

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

The InChIKey is FRBIWYHKMDGGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrClN4O5/c1-19-7-3-5-9-25(19)37-31(40)18-43-29-16-24(34)21(15-28(29)42-2)17-36-39-32(38-26-10-6-4-8-23(26)33(39)41)30-14-20-13-22(35)11-12-27(20)44-30/h3-17H,18H2,1-2H3,(H,37,40).

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

2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 671.94 g/mol, XLogP of 7.44, 8 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-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126298850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).