4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid

C35H30N6O5 — CID 6483212

About 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid

4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 6483212) has the molecular formula C35H30N6O5 and a molecular weight of 614.66 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
• PubChem CID: 6483212
• Molecular Formula: C35H30N6O5
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.23
• IUPAC Name: 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C35H30N6O5/c42-34(43)23-8-6-21(7-9-23)29-16-12-25(35(44)45)18-26(29)20-46-28-14-10-22(11-15-28)33-36-30-19-24(32-37-39-40-38-32)13-17-31(30)41(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,42,43)(H,44,45)(H,37,38,39,40)
• InChIKey: NNJLBQULTMEXBW-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 156.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (CID 6483212) is 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1.

What is the InChIKey of 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?

The InChIKey is NNJLBQULTMEXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O5/c42-34(43)23-8-6-21(7-9-23)29-16-12-25(35(44)45)18-26(29)20-46-28-14-10-22(11-15-28)33-36-30-19-24(32-37-39-40-38-32)13-17-31(30)41(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,42,43)(H,44,45)(H,37,38,39,40).

What are the key properties of 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?

4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 614.66 g/mol, XLogP of 7.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-carboxyphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6483212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).