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

C35H32N6O4 — CID 6483199

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

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid (PubChem CID 6483199) has the molecular formula C35H32N6O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid
• PubChem CID: 6483199
• Molecular Formula: C35H32N6O4
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.25
• IUPAC Name: 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C35H32N6O4/c1-44-28-13-7-22(8-14-28)30-17-11-25(35(42)43)19-26(30)21-45-29-15-9-23(10-16-29)34-36-31-20-24(33-37-39-40-38-33)12-18-32(31)41(34)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,42,43)(H,37,38,39,40)
• InChIKey: HTXBOZVBYMGTCC-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid (CID 6483199) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid.

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

The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1.

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

The InChIKey is HTXBOZVBYMGTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O4/c1-44-28-13-7-22(8-14-28)30-17-11-25(35(42)43)19-26(30)21-45-29-15-9-23(10-16-29)34-36-31-20-24(33-37-39-40-38-33)12-18-32(31)41(34)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,42,43)(H,37,38,39,40).

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

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid has a molecular weight of 600.68 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid is sourced from PubChem (CID 6483199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).