5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid

C34H35N7O9 — CID 143266906

About 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid

5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid (PubChem CID 143266906) has the molecular formula C34H35N7O9 and a molecular weight of 685.69 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid
• PubChem CID: 143266906
• Molecular Formula: C34H35N7O9
• Molecular Weight: 685.69 g/mol
• Exact Mass: 685.25
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCc3ccc(CO[N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C34H35N7O9/c1-4-7-28-35-30(34(2,3)45)29(32(42)43)39(28)18-22-14-16-25(17-15-22)26-8-5-6-9-27(26)31-36-38-40(37-31)21-49-33(44)48-19-23-10-12-24(13-11-23)20-50-41(46)47/h5-6,8-17,45H,4,7,18-21H2,1-3H3,(H,42,43)
• InChIKey: FQGGECQJNORBNI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 206.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid?

The IUPAC name of 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid (CID 143266906) is 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid.

What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid?

The canonical SMILES for 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid is CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCc3ccc(CO[N+](=O)[O-])cc3)n2)cc1.

What is the InChIKey of 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid?

The InChIKey is FQGGECQJNORBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O9/c1-4-7-28-35-30(34(2,3)45)29(32(42)43)39(28)18-22-14-16-25(17-15-22)26-8-5-6-9-27(26)31-36-38-40(37-31)21-49-33(44)48-19-23-10-12-24(13-11-23)20-50-41(46)47/h5-6,8-17,45H,4,7,18-21H2,1-3H3,(H,42,43).

What are the key properties of 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid?

5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid has a molecular weight of 685.69 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxymethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 143266906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).