2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

C29H27N7O9 — CID 11498181

About 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 11498181) has the molecular formula C29H27N7O9 and a molecular weight of 617.58 g/mol. Its IUPAC name is 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
• PubChem CID: 11498181
• Molecular Formula: C29H27N7O9
• Molecular Weight: 617.58 g/mol
• Exact Mass: 617.19
• IUPAC Name: 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
• SMILES: CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)OCCOCCO[N+](=O)[O-])n2)cc1
• InChI: InChI=1S/C29H27N7O9/c1-2-43-28-30-24-9-5-8-23(27(37)38)25(24)34(28)18-19-10-12-20(13-11-19)21-6-3-4-7-22(21)26-31-33-35(32-26)29(39)44-16-14-42-15-17-45-36(40)41/h3-13H,2,14-18H2,1H3,(H,37,38)
• InChIKey: YJTCLQRBJQWDKT-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 195.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The IUPAC name of 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 11498181) is 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

What is the SMILES notation for 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The canonical SMILES for 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)OCCOCCO[N+](=O)[O-])n2)cc1.

What is the InChIKey of 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The InChIKey is YJTCLQRBJQWDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O9/c1-2-43-28-30-24-9-5-8-23(27(37)38)25(24)34(28)18-19-10-12-20(13-11-19)21-6-3-4-7-22(21)26-31-33-35(32-26)29(39)44-16-14-42-15-17-45-36(40)41/h3-13H,2,14-18H2,1H3,(H,37,38).

What are the key properties of 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 617.58 g/mol, XLogP of 3.71, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 11498181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).