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

C29H26ClN7O5 — CID 11490198

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

[2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 11490198) has the molecular formula C29H26ClN7O5 and a molecular weight of 588.02 g/mol. Its IUPAC name is [2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 11490198
• Molecular Formula: C29H26ClN7O5
• Molecular Weight: 588.02 g/mol
• Exact Mass: 587.17
• IUPAC Name: [2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)Oc2ccccc2CO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H26ClN7O5/c1-2-3-12-25-31-27(30)26(29(38)42-24-11-7-4-8-21(24)18-41-37(39)40)36(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)28-32-34-35-33-28/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,32,33,34,35)
• InChIKey: UPBPITPSLBUHQE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 150.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.02
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of [2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 11490198) is [2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

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

The canonical SMILES for [2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)Oc2ccccc2CO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is UPBPITPSLBUHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O5/c1-2-3-12-25-31-27(30)26(29(38)42-24-11-7-4-8-21(24)18-41-37(39)40)36(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)28-32-34-35-33-28/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,32,33,34,35).

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

[2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 588.02 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 11490198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).