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

C37H27ClN4O5 — CID 126285020

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

3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid (PubChem CID 126285020) has the molecular formula C37H27ClN4O5 and a molecular weight of 643.10 g/mol. Its IUPAC name is 3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid
• PubChem CID: 126285020
• Molecular Formula: C37H27ClN4O5
• Molecular Weight: 643.10 g/mol
• Exact Mass: 642.17
• IUPAC Name: 3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid
• SMILES: Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C37H27ClN4O5/c1-22-16-27(23(2)41(22)29-11-13-30(14-12-29)46-21-24-6-5-7-25(17-24)37(44)45)20-39-42-35(40-32-9-4-3-8-31(32)36(42)43)34-19-26-18-28(38)10-15-33(26)47-34/h3-20H,21H2,1-2H3,(H,44,45)
• InChIKey: FRDQXDAMYINCFO-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 111.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.10
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid (CID 126285020) is 3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid is Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2cccc(C(=O)O)c2)cc1.

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

The InChIKey is FRDQXDAMYINCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27ClN4O5/c1-22-16-27(23(2)41(22)29-11-13-30(14-12-29)46-21-24-6-5-7-25(17-24)37(44)45)20-39-42-35(40-32-9-4-3-8-31(32)36(42)43)34-19-26-18-28(38)10-15-33(26)47-34/h3-20H,21H2,1-2H3,(H,44,45).

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

3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid has a molecular weight of 643.10 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126285020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).