3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid

C32H22N4O8 — CID 126307305

About 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid

3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid (PubChem CID 126307305) has the molecular formula C32H22N4O8 and a molecular weight of 590.55 g/mol. Its IUPAC name is 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126307305
• Molecular Formula: C32H22N4O8
• Molecular Weight: 590.55 g/mol
• Exact Mass: 590.14
• IUPAC Name: 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4cccc(C(=O)O)c4)c([N+](=O)[O-])c3)cc12
• InChI: InChI=1S/C32H22N4O8/c1-42-26-10-5-11-27-23(26)16-29(44-27)30-34-24-9-3-2-8-22(24)31(37)35(30)33-17-19-12-13-28(25(15-19)36(40)41)43-18-20-6-4-7-21(14-20)32(38)39/h2-17H,18H2,1H3,(H,38,39)
• InChIKey: ZYBROSOFHRZXQJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 159.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	5.89
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 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid (CID 126307305) is 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4cccc(C(=O)O)c4)c([N+](=O)[O-])c3)cc12.

What is the InChIKey of 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid?

The InChIKey is ZYBROSOFHRZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4O8/c1-42-26-10-5-11-27-23(26)16-29(44-27)30-34-24-9-3-2-8-22(24)31(37)35(30)33-17-19-12-13-28(25(15-19)36(40)41)43-18-20-6-4-7-21(14-20)32(38)39/h2-17H,18H2,1H3,(H,38,39).

What are the key properties of 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid?

3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid has a molecular weight of 590.55 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126307305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).