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

C34H30N6O3 — CID 6483209

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

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-phenylbenzoic acid (PubChem CID 6483209) has the molecular formula C34H30N6O3 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-phenylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-phenylbenzoic acid
• PubChem CID: 6483209
• Molecular Formula: C34H30N6O3
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.24
• IUPAC Name: 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-phenylbenzoic acid
• SMILES: O=C(O)c1ccc(-c2ccccc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C34H30N6O3/c41-34(42)25-13-17-29(22-7-3-1-4-8-22)26(19-25)21-43-28-15-11-23(12-16-28)33-35-30-20-24(32-36-38-39-37-32)14-18-31(30)40(33)27-9-5-2-6-10-27/h1,3-4,7-8,11-20,27H,2,5-6,9-10,21H2,(H,41,42)(H,36,37,38,39)
• InChIKey: ZGDWIAJSTVSQAE-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-phenylbenzoic acid (CID 6483209) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-phenylbenzoic acid.

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

The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)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-phenylbenzoic acid?

The InChIKey is ZGDWIAJSTVSQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O3/c41-34(42)25-13-17-29(22-7-3-1-4-8-22)26(19-25)21-43-28-15-11-23(12-16-28)33-35-30-20-24(32-36-38-39-37-32)14-18-31(30)40(33)27-9-5-2-6-10-27/h1,3-4,7-8,11-20,27H,2,5-6,9-10,21H2,(H,41,42)(H,36,37,38,39).

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

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-phenylbenzoic acid has a molecular weight of 570.65 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-phenylbenzoic acid is sourced from PubChem (CID 6483209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).