[5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate

C31H27N7O9 — CID 44815238

About [5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate

[5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 44815238) has the molecular formula C31H27N7O9 and a molecular weight of 641.60 g/mol. Its IUPAC name is [5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 44815238
• Molecular Formula: C31H27N7O9
• Molecular Weight: 641.60 g/mol
• Exact Mass: 641.19
• IUPAC Name: [5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
• SMILES: CCOc1nc2ccc(C(=O)OCc3oc(=O)oc3C[C@H](C)O[N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H27N7O9/c1-3-43-30-32-24-13-12-21(29(39)44-17-27-26(45-31(40)46-27)14-18(2)47-38(41)42)15-25(24)37(30)16-19-8-10-20(11-9-19)22-6-4-5-7-23(22)28-33-35-36-34-28/h4-13,15,18H,3,14,16-17H2,1-2H3,(H,33,34,35,36)/t18-/m0/s1
• InChIKey: RBOZDLUWIJTRIY-SFHVURJKSA-N
• XLogP: 4.37
• TPSA: 203.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 [5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of [5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate (CID 44815238) is [5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for [5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate is CCOc1nc2ccc(C(=O)OCc3oc(=O)oc3C[C@H](C)O[N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is RBOZDLUWIJTRIY-SFHVURJKSA-N. The full InChI is InChI=1S/C31H27N7O9/c1-3-43-30-32-24-13-12-21(29(39)44-17-27-26(45-31(40)46-27)14-18(2)47-38(41)42)15-25(24)37(30)16-19-8-10-20(11-9-19)22-6-4-5-7-23(22)28-33-35-36-34-28/h4-13,15,18H,3,14,16-17H2,1-2H3,(H,33,34,35,36)/t18-/m0/s1.

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

[5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 641.60 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2S)-2-nitrooxypropyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 44815238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).