[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C32H27N7O6 — CID 11307973

About [4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 11307973) has the molecular formula C32H27N7O6 and a molecular weight of 605.61 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 11307973
• Molecular Formula: C32H27N7O6
• Molecular Weight: 605.61 g/mol
• Exact Mass: 605.20
• IUPAC Name: [4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OCc3ccc(CO[N+](=O)[O-])cc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H27N7O6/c1-2-43-32-33-28-9-5-8-27(31(40)44-19-22-10-12-23(13-11-22)20-45-39(41)42)29(28)38(32)18-21-14-16-24(17-15-21)25-6-3-4-7-26(25)30-34-36-37-35-30/h3-17H,2,18-20H2,1H3,(H,34,35,36,37)
• InChIKey: MBMHDTFNSXFOQE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 160.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 11307973) is [4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

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

The canonical SMILES for [4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCc3ccc(CO[N+](=O)[O-])cc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is MBMHDTFNSXFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O6/c1-2-43-32-33-28-9-5-8-27(31(40)44-19-22-10-12-23(13-11-22)20-45-39(41)42)29(28)38(32)18-21-14-16-24(17-15-21)25-6-3-4-7-26(25)30-34-36-37-35-30/h3-17H,2,18-20H2,1H3,(H,34,35,36,37).

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

[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 605.61 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 11307973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).