1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C32H32N6O7 — CID 24797478

About 1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 24797478) has the molecular formula C32H32N6O7 and a molecular weight of 612.64 g/mol. Its IUPAC name is 1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 24797478
• Molecular Formula: C32H32N6O7
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.23
• IUPAC Name: 1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCOC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H32N6O7/c1-3-42-31-33-27-12-6-11-26(30(39)43-20(2)44-32(40)45-23-8-7-17-41-19-23)28(27)38(31)18-21-13-15-22(16-14-21)24-9-4-5-10-25(24)29-34-36-37-35-29/h4-6,9-16,20,23H,3,7-8,17-19H2,1-2H3,(H,34,35,36,37)
• InChIKey: FNIGVBORVFXORE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 152.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 24797478) is 1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

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

The canonical SMILES for 1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCOC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is FNIGVBORVFXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O7/c1-3-42-31-33-27-12-6-11-26(30(39)43-20(2)44-32(40)45-23-8-7-17-41-19-23)28(27)38(31)18-21-13-15-22(16-14-21)24-9-4-5-10-25(24)29-34-36-37-35-29/h4-6,9-16,20,23H,3,7-8,17-19H2,1-2H3,(H,34,35,36,37).

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

1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 612.64 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 24797478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).