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

C33H24ClN3O7 — CID 126293177

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

4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid (PubChem CID 126293177) has the molecular formula C33H24ClN3O7 and a molecular weight of 610.02 g/mol. Its IUPAC name is 4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126293177
• Molecular Formula: C33H24ClN3O7
• Molecular Weight: 610.02 g/mol
• Exact Mass: 609.13
• IUPAC Name: 4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H24ClN3O7/c1-41-27-13-20(14-28(42-2)30(27)43-18-19-7-9-21(10-8-19)33(39)40)17-35-37-31(36-25-6-4-3-5-24(25)32(37)38)29-16-22-15-23(34)11-12-26(22)44-29/h3-17H,18H2,1-2H3,(H,39,40)
• InChIKey: RUTKABVHICWCFQ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 125.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.02
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid (CID 126293177) is 4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is RUTKABVHICWCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN3O7/c1-41-27-13-20(14-28(42-2)30(27)43-18-19-7-9-21(10-8-19)33(39)40)17-35-37-31(36-25-6-4-3-5-24(25)32(37)38)29-16-22-15-23(34)11-12-26(22)44-29/h3-17H,18H2,1-2H3,(H,39,40).

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

4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid has a molecular weight of 610.02 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126293177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).