[2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C32H33N7O6 — CID 11227297

About [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

[2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 11227297) has the molecular formula C32H33N7O6 and a molecular weight of 611.66 g/mol. Its IUPAC name is [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 11227297
• Molecular Formula: C32H33N7O6
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.25
• IUPAC Name: [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)OCc2ccccc2CO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H33N7O6/c1-4-9-27-33-29(32(2,3)41)28(31(40)44-19-23-10-5-6-11-24(23)20-45-39(42)43)38(27)18-21-14-16-22(17-15-21)25-12-7-8-13-26(25)30-34-36-37-35-30/h5-8,10-17,41H,4,9,18-20H2,1-3H3,(H,34,35,36,37)
• InChIKey: SEXCNYZOMIFFRN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 171.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 11227297) is [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(C(C)(C)O)c(C(=O)OCc2ccccc2CO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is SEXCNYZOMIFFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O6/c1-4-9-27-33-29(32(2,3)41)28(31(40)44-19-23-10-5-6-11-24(23)20-45-39(42)43)38(27)18-21-14-16-22(17-15-21)25-12-7-8-13-26(25)30-34-36-37-35-30/h5-8,10-17,41H,4,9,18-20H2,1-3H3,(H,34,35,36,37).

What are the key properties of [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

[2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 611.66 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 11227297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).