(5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate

C36H46N6O6 — CID 52948661

About (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate

(5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (PubChem CID 52948661) has the molecular formula C36H46N6O6 and a molecular weight of 658.80 g/mol. Its IUPAC name is (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
• PubChem CID: 52948661
• Molecular Formula: C36H46N6O6
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.35
• IUPAC Name: (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
• SMILES: CCCCCCCCc1oc(=O)oc1COC(=O)c1c(C(C)(C)O)nc(CCC)n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1
• InChI: InChI=1S/C36H46N6O6/c1-5-7-8-9-10-11-17-28-29(48-35(44)47-28)23-46-34(43)31-32(36(3,4)45)37-30(14-6-2)42(31)22-24-18-20-25(21-19-24)26-15-12-13-16-27(26)33-38-40-41-39-33/h12-13,15-16,18-21,40-41,45H,5-11,14,17,22-23H2,1-4H3,(H,38,39)
• InChIKey: FPFHXUOVYMVXMV-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 156.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

The IUPAC name of (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate (CID 52948661) is (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate.

What is the SMILES notation for (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

The canonical SMILES for (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate is CCCCCCCCc1oc(=O)oc1COC(=O)c1c(C(C)(C)O)nc(CCC)n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1.

What is the InChIKey of (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

The InChIKey is FPFHXUOVYMVXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O6/c1-5-7-8-9-10-11-17-28-29(48-35(44)47-28)23-46-34(43)31-32(36(3,4)45)37-30(14-6-2)42(31)22-24-18-20-25(21-19-24)26-15-12-13-16-27(26)33-38-40-41-39-33/h12-13,15-16,18-21,40-41,45H,5-11,14,17,22-23H2,1-4H3,(H,38,39).

What are the key properties of (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate?

(5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate has a molecular weight of 658.80 g/mol, XLogP of 5.86, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-octyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 52948661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).