2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C34H25Br2ClN4O5 — CID 126309958

About 2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126309958) has the molecular formula C34H25Br2ClN4O5 and a molecular weight of 764.86 g/mol. Its IUPAC name is 2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126309958
• Molecular Formula: C34H25Br2ClN4O5
• Molecular Weight: 764.86 g/mol
• Exact Mass: 761.99
• IUPAC Name: 2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C34H25Br2ClN4O5/c1-3-44-27-16-21(30(36)31(37)32(27)45-18-29(42)39-24-10-6-4-8-19(24)2)17-38-41-33(40-25-11-7-5-9-23(25)34(41)43)28-15-20-14-22(35)12-13-26(20)46-28/h4-17H,3,18H2,1-2H3,(H,39,42)
• InChIKey: IASNJQCJHQACIZ-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.86
LogP ≤ 5	8.59
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-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126309958) is 2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1C.

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

The InChIKey is IASNJQCJHQACIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Br2ClN4O5/c1-3-44-27-16-21(30(36)31(37)32(27)45-18-29(42)39-24-10-6-4-8-19(24)2)17-38-41-33(40-25-11-7-5-9-23(25)34(41)43)28-15-20-14-22(35)12-13-26(20)46-28/h4-17H,3,18H2,1-2H3,(H,39,42).

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

2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 764.86 g/mol, XLogP of 8.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126309958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).