1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C34H36N6O5 — CID 19889601

About 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 19889601) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 19889601
• Molecular Formula: C34H36N6O5
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.27
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCCc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C34H36N6O5/c1-3-10-30-35-29-16-9-15-28(33(41)43-22(2)44-34(42)45-25-11-5-4-6-12-25)31(29)40(30)21-23-17-19-24(20-18-23)26-13-7-8-14-27(26)32-36-38-39-37-32/h7-9,13-20,22,25H,3-6,10-12,21H2,1-2H3,(H,36,37,38,39)
• InChIKey: NEMDZZQVWXOVKN-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 19889601) is 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCCc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is NEMDZZQVWXOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5/c1-3-10-30-35-29-16-9-15-28(33(41)43-22(2)44-34(42)45-25-11-5-4-6-12-25)31(29)40(30)21-23-17-19-24(20-18-23)26-13-7-8-14-27(26)32-36-38-39-37-32/h7-9,13-20,22,25H,3-6,10-12,21H2,1-2H3,(H,36,37,38,39).

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 608.70 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 19889601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).