2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid

C34H28BrN7O4 — CID 67880873

About 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid

2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (PubChem CID 67880873) has the molecular formula C34H28BrN7O4 and a molecular weight of 678.55 g/mol. Its IUPAC name is 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
• PubChem CID: 67880873
• Molecular Formula: C34H28BrN7O4
• Molecular Weight: 678.55 g/mol
• Exact Mass: 677.14
• IUPAC Name: 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
• SMILES: CCCCc1nc2ccn(Cc3ccccc3C(=O)O)c(=O)c2n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
• InChI: InChI=1S/C34H28BrN7O4/c1-2-3-12-28-36-26-15-16-41(19-21-8-4-5-9-22(21)34(44)45)33(43)30(26)42(28)18-20-13-14-27-25(17-20)29(35)31(46-27)23-10-6-7-11-24(23)32-37-39-40-38-32/h4-11,13-17H,2-3,12,18-19H2,1H3,(H,44,45)(H,37,38,39,40)
• InChIKey: QLSWIJJTBCBROW-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 144.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.55
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?

The IUPAC name of 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (CID 67880873) is 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid.

What is the SMILES notation for 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?

The canonical SMILES for 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid is CCCCc1nc2ccn(Cc3ccccc3C(=O)O)c(=O)c2n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.

What is the InChIKey of 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?

The InChIKey is QLSWIJJTBCBROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrN7O4/c1-2-3-12-28-36-26-15-16-41(19-21-8-4-5-9-22(21)34(44)45)33(43)30(26)42(28)18-20-13-14-27-25(17-20)29(35)31(46-27)23-10-6-7-11-24(23)32-37-39-40-38-32/h4-11,13-17H,2-3,12,18-19H2,1H3,(H,44,45)(H,37,38,39,40).

What are the key properties of 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?

2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid has a molecular weight of 678.55 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 67880873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).