2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide

C33H22Br2ClFN4O5 — CID 126304173

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

2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126304173) has the molecular formula C33H22Br2ClFN4O5 and a molecular weight of 768.82 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126304173
• Molecular Formula: C33H22Br2ClFN4O5
• Molecular Weight: 768.82 g/mol
• Exact Mass: 765.96
• IUPAC Name: 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C33H22Br2ClFN4O5/c1-2-44-26-15-19(29(34)30(35)31(26)45-17-28(42)39-24-10-6-4-8-22(24)37)16-38-41-32(40-23-9-5-3-7-21(23)33(41)43)27-14-18-13-20(36)11-12-25(18)46-27/h3-16H,2,17H2,1H3,(H,39,42)
• InChIKey: MBXAHFGIPGMRJO-UHFFFAOYSA-N
• XLogP: 8.43
• 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	768.82
LogP ≤ 5	8.43
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-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126304173) is 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is MBXAHFGIPGMRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22Br2ClFN4O5/c1-2-44-26-15-19(29(34)30(35)31(26)45-17-28(42)39-24-10-6-4-8-22(24)37)16-38-41-32(40-23-9-5-3-7-21(23)33(41)43)27-14-18-13-20(36)11-12-25(18)46-27/h3-16H,2,17H2,1H3,(H,39,42).

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

2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 768.82 g/mol, XLogP of 8.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126304173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).