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

C33H24BrN5O7 — CID 126291755

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide (PubChem CID 126291755) has the molecular formula C33H24BrN5O7 and a molecular weight of 682.49 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126291755
• Molecular Formula: C33H24BrN5O7
• Molecular Weight: 682.49 g/mol
• Exact Mass: 681.09
• IUPAC Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C33H24BrN5O7/c1-2-44-28-15-20(14-26(39(42)43)31(28)45-19-30(40)36-23-8-4-3-5-9-23)18-35-38-32(37-25-11-7-6-10-24(25)33(38)41)29-17-21-16-22(34)12-13-27(21)46-29/h3-18H,2,19H2,1H3,(H,36,40)
• InChIKey: XDURTOJAVJUQQY-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 151.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.49
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-ethoxy-6-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide (CID 126291755) is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1.

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

The InChIKey is XDURTOJAVJUQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrN5O7/c1-2-44-28-15-20(14-26(39(42)43)31(28)45-19-30(40)36-23-8-4-3-5-9-23)18-35-38-32(37-25-11-7-6-10-24(25)33(38)41)29-17-21-16-22(34)12-13-27(21)46-29/h3-18H,2,19H2,1H3,(H,36,40).

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide has a molecular weight of 682.49 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-ethoxy-6-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126291755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).