propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate

C28H26N6O5 — CID 142633060

About propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate

propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate (PubChem CID 142633060) has the molecular formula C28H26N6O5 and a molecular weight of 526.55 g/mol. Its IUPAC name is propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate.

Molecular Properties

• Compound Name: propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate
• PubChem CID: 142633060
• Molecular Formula: C28H26N6O5
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.20
• IUPAC Name: propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate
• SMILES: CCOc1nc2c(C)ccc(C(=O)OOC(=O)CC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H26N6O5/c1-4-23(35)38-39-27(36)22-15-10-17(3)24-25(22)34(28(29-24)37-5-2)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)26-30-32-33-31-26/h6-15H,4-5,16H2,1-3H3,(H,30,31,32,33)
• InChIKey: VDGOZAAFIQMNAO-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate?

The IUPAC name of propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate (CID 142633060) is propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate.

What is the SMILES notation for propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate?

The canonical SMILES for propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate is CCOc1nc2c(C)ccc(C(=O)OOC(=O)CC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate?

The InChIKey is VDGOZAAFIQMNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5/c1-4-23(35)38-39-27(36)22-15-10-17(3)24-25(22)34(28(29-24)37-5-2)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)26-30-32-33-31-26/h6-15H,4-5,16H2,1-3H3,(H,30,31,32,33).

What are the key properties of propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate?

propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate has a molecular weight of 526.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate is sourced from PubChem (CID 142633060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).