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

C30H30N6O6 — CID 22596774

About 1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate

1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 22596774) has the molecular formula C30H30N6O6 and a molecular weight of 570.61 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 22596774
• Molecular Formula: C30H30N6O6
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.22
• IUPAC Name: 1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC(C)C)c2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C30H30N6O6/c1-5-39-29-31-25-13-9-12-23(28(37)41-19(4)42-30(38)40-18(2)3)26(25)36(29)17-20-14-15-22(21-10-7-6-8-11-21)24(16-20)27-32-34-35-33-27/h6-16,18-19H,5,17H2,1-4H3,(H,32,33,34,35)
• InChIKey: FXFRSCJUUDCWFV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 143.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate (CID 22596774) is 1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate.

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

The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC(C)C)c2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.

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

The InChIKey is FXFRSCJUUDCWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O6/c1-5-39-29-31-25-13-9-12-23(28(37)41-19(4)42-30(38)40-18(2)3)26(25)36(29)17-20-14-15-22(21-10-7-6-8-11-21)24(16-20)27-32-34-35-33-27/h6-16,18-19H,5,17H2,1-4H3,(H,32,33,34,35).

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

1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 570.61 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 22596774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).