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

C35H32N6O4 — CID 6483215

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

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(hydroxymethyl)phenyl]benzoic acid (PubChem CID 6483215) 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-(hydroxymethyl)phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(hydroxymethyl)phenyl]benzoic acid
• PubChem CID: 6483215
• 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-(hydroxymethyl)phenyl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(CO)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C35H32N6O4/c42-20-22-6-8-23(9-7-22)30-16-12-26(35(43)44)18-27(30)21-45-29-14-10-24(11-15-29)34-36-31-19-25(33-37-39-40-38-33)13-17-32(31)41(34)28-4-2-1-3-5-28/h6-19,28,42H,1-5,20-21H2,(H,43,44)(H,37,38,39,40)
• InChIKey: VWEJQRCJDSGQNB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 139.04 Ų
• H-Bond Donors: 3
• 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	6.83
H-Bond Donors ≤ 5	3
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-(hydroxymethyl)phenyl]benzoic acid?

The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(hydroxymethyl)phenyl]benzoic acid (CID 6483215) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(hydroxymethyl)phenyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(hydroxymethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(CO)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.

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

The InChIKey is VWEJQRCJDSGQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O4/c42-20-22-6-8-23(9-7-22)30-16-12-26(35(43)44)18-27(30)21-45-29-14-10-24(11-15-29)34-36-31-19-25(33-37-39-40-38-33)13-17-32(31)41(34)28-4-2-1-3-5-28/h6-19,28,42H,1-5,20-21H2,(H,43,44)(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-(hydroxymethyl)phenyl]benzoic acid?

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(hydroxymethyl)phenyl]benzoic acid has a molecular weight of 600.68 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 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-(hydroxymethyl)phenyl]benzoic acid is sourced from PubChem (CID 6483215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).