3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid

C31H18BrClN4O7 — CID 126311714

About 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid

3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126311714) has the molecular formula C31H18BrClN4O7 and a molecular weight of 673.86 g/mol. Its IUPAC name is 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126311714
• Molecular Formula: C31H18BrClN4O7
• Molecular Weight: 673.86 g/mol
• Exact Mass: 672.00
• IUPAC Name: 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C31H18BrClN4O7/c32-21-8-9-26-20(13-21)14-27(44-26)29-35-24-7-2-1-6-22(24)30(38)36(29)34-15-18-11-23(33)28(25(12-18)37(41)42)43-16-17-4-3-5-19(10-17)31(39)40/h1-15H,16H2,(H,39,40)
• InChIKey: NREAQKQQQMEDRA-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 150.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid (CID 126311714) is 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1.

What is the InChIKey of 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid?

The InChIKey is NREAQKQQQMEDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18BrClN4O7/c32-21-8-9-26-20(13-21)14-27(44-26)29-35-24-7-2-1-6-22(24)30(38)36(29)34-15-18-11-23(33)28(25(12-18)37(41)42)43-16-17-4-3-5-19(10-17)31(39)40/h1-15H,16H2,(H,39,40).

What are the key properties of 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid?

3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 673.86 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126311714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).