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

C36H32N6O4 — CID 6483218

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

4-(4-acetylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 6483218) has the molecular formula C36H32N6O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-(4-acetylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
• PubChem CID: 6483218
• Molecular Formula: C36H32N6O4
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.25
• IUPAC Name: 4-(4-acetylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
• SMILES: CC(=O)c1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C36H32N6O4/c1-22(43)23-7-9-24(10-8-23)31-17-13-27(36(44)45)19-28(31)21-46-30-15-11-25(12-16-30)35-37-32-20-26(34-38-40-41-39-34)14-18-33(32)42(35)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,44,45)(H,38,39,40,41)
• InChIKey: RCYJLZKGMWJXEE-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 135.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(4-acetylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (CID 6483218) is 4-(4-acetylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.

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

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

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

The InChIKey is RCYJLZKGMWJXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O4/c1-22(43)23-7-9-24(10-8-23)31-17-13-27(36(44)45)19-28(31)21-46-30-15-11-25(12-16-30)35-37-32-20-26(34-38-40-41-39-34)14-18-33(32)42(35)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,44,45)(H,38,39,40,41).

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

4-(4-acetylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 612.69 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6483218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).