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

C31H30N6O7 — CID 156769937

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

1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 156769937) has the molecular formula C31H30N6O7 and a molecular weight of 598.62 g/mol. Its IUPAC name is 1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate
• PubChem CID: 156769937
• Molecular Formula: C31H30N6O7
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.22
• IUPAC Name: 1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate
• SMILES: CC(OC(=O)OOC1CCCCC1)OC(=O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
• InChI: InChI=1S/C31H30N6O7/c1-19(42-31(40)44-43-22-8-3-2-4-9-22)41-29(38)25-12-7-13-26-27(25)37(30(39)32-26)18-20-14-16-21(17-15-20)23-10-5-6-11-24(23)28-33-35-36-34-28/h5-7,10-17,19,22H,2-4,8-9,18H2,1H3,(H,32,39)(H,33,34,35,36)
• InChIKey: WQAPCEZTFXUMSK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 163.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate (CID 156769937) is 1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate.

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

The canonical SMILES for 1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate is CC(OC(=O)OOC1CCCCC1)OC(=O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12.

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

The InChIKey is WQAPCEZTFXUMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O7/c1-19(42-31(40)44-43-22-8-3-2-4-9-22)41-29(38)25-12-7-13-26-27(25)37(30(39)32-26)18-20-14-16-21(17-15-20)23-10-5-6-11-24(23)28-33-35-36-34-28/h5-7,10-17,19,22H,2-4,8-9,18H2,1H3,(H,32,39)(H,33,34,35,36).

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

1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 598.62 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 156769937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).