1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C34H29N7O9 — CID 11365931

About 1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 11365931) has the molecular formula C34H29N7O9 and a molecular weight of 679.65 g/mol. Its IUPAC name is 1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 11365931
• Molecular Formula: C34H29N7O9
• Molecular Weight: 679.65 g/mol
• Exact Mass: 679.20
• IUPAC Name: 1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)Oc3ccccc3CO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C34H29N7O9/c1-3-46-33-35-28-13-8-12-27(32(42)48-21(2)49-34(43)50-29-14-7-4-9-24(29)20-47-41(44)45)30(28)40(33)19-22-15-17-23(18-16-22)25-10-5-6-11-26(25)31-36-38-39-37-31/h4-18,21H,3,19-20H2,1-2H3,(H,36,37,38,39)
• InChIKey: LSONNLZTTXJSNT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 195.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 11365931) is 1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

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

The canonical SMILES for 1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)Oc3ccccc3CO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is LSONNLZTTXJSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O9/c1-3-46-33-35-28-13-8-12-27(32(42)48-21(2)49-34(43)50-29-14-7-4-9-24(29)20-47-41(44)45)30(28)40(33)19-22-15-17-23(18-16-22)25-10-5-6-11-26(25)31-36-38-39-37-31/h4-18,21H,3,19-20H2,1-2H3,(H,36,37,38,39).

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

1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 679.65 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 11365931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).