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

C33H24BrClN4O5 — CID 126304271

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

2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126304271) 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-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126304271
• 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-ethoxyphenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C33H24BrClN4O5/c1-2-42-28-16-21(25(34)17-29(28)43-19-31(40)37-23-8-4-3-5-9-23)18-36-39-32(38-26-11-7-6-10-24(26)33(39)41)30-15-20-14-22(35)12-13-27(20)44-30/h3-18H,2,19H2,1H3,(H,37,40)
• InChIKey: NKCZHEDOALFYAX-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.94
LogP ≤ 5	7.52
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-ethoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide (CID 126304271) is 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1.

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

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

2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 671.94 g/mol, XLogP of 7.52, 9 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-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126304271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).