4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid

C33H24N4O8 — CID 126305114

About 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid

4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126305114) has the molecular formula C33H24N4O8 and a molecular weight of 604.58 g/mol. Its IUPAC name is 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126305114
• Molecular Formula: C33H24N4O8
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.16
• IUPAC Name: 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H24N4O8/c1-2-43-28-16-21(15-26(37(41)42)30(28)44-19-20-11-13-22(14-12-20)33(39)40)18-34-36-31(29-17-23-7-3-6-10-27(23)45-29)35-25-9-5-4-8-24(25)32(36)38/h3-18H,2,19H2,1H3,(H,39,40)
• InChIKey: OSLOGQLSLYZBBU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 159.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	6.28
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 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid (CID 126305114) is 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

The InChIKey is OSLOGQLSLYZBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O8/c1-2-43-28-16-21(15-26(37(41)42)30(28)44-19-20-11-13-22(14-12-20)33(39)40)18-34-36-31(29-17-23-7-3-6-10-27(23)45-29)35-25-9-5-4-8-24(25)32(36)38/h3-18H,2,19H2,1H3,(H,39,40).

What are the key properties of 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 604.58 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126305114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).