1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane

C42H46N6O6 — CID 159735340

About 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane

1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane (PubChem CID 159735340) has the molecular formula C42H46N6O6 and a molecular weight of 730.87 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane
• PubChem CID: 159735340
• Molecular Formula: C42H46N6O6
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.35
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane
• SMILES: CC.CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1
• InChI: InChI=1S/C40H40N6O6.C2H6/c1-3-49-39-41-35-20-12-19-34(38(47)50-27(2)51-40(48)52-31-15-8-5-9-16-31)36(35)45(39)25-29-21-23-30(24-22-29)32-17-10-11-18-33(32)37-42-43-44-46(37)26-28-13-6-4-7-14-28;1-2/h4,6-7,10-14,17-24,27,31H,3,5,8-9,15-16,25-26H2,1-2H3;1-2H3
• InChIKey: NBTOVOGSPIWWML-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 132.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane (CID 159735340) is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane is CC.CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane?

The InChIKey is NBTOVOGSPIWWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O6.C2H6/c1-3-49-39-41-35-20-12-19-34(38(47)50-27(2)51-40(48)52-31-15-8-5-9-16-31)36(35)45(39)25-29-21-23-30(24-22-29)32-17-10-11-18-33(32)37-42-43-44-46(37)26-28-13-6-4-7-14-28;1-2/h4,6-7,10-14,17-24,27,31H,3,5,8-9,15-16,25-26H2,1-2H3;1-2H3.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane?

1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane has a molecular weight of 730.87 g/mol, XLogP of 8.87, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane is sourced from PubChem (CID 159735340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).