4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate

C36H38ClN7O6 — CID 58165035

About 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate

4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate (PubChem CID 58165035) has the molecular formula C36H38ClN7O6 and a molecular weight of 700.20 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
• PubChem CID: 58165035
• Molecular Formula: C36H38ClN7O6
• Molecular Weight: 700.20 g/mol
• Exact Mass: 699.26
• IUPAC Name: 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
• SMILES: CCCCc1nc(Cl)c(C(=O)CC(Cc2ccccc2)C(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C36H38ClN7O6/c1-2-3-15-32-38-34(37)33(31(45)23-28(22-25-11-5-4-6-12-25)36(46)49-20-9-10-21-50-44(47)48)43(32)24-26-16-18-27(19-17-26)29-13-7-8-14-30(29)35-39-41-42-40-35/h4-8,11-14,16-19,28H,2-3,9-10,15,20-24H2,1H3,(H,39,40,41,42)
• InChIKey: CFTHLBAIOMZSPR-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 168.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.20
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate?

The IUPAC name of 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate (CID 58165035) is 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate.

What is the SMILES notation for 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate?

The canonical SMILES for 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate is CCCCc1nc(Cl)c(C(=O)CC(Cc2ccccc2)C(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate?

The InChIKey is CFTHLBAIOMZSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN7O6/c1-2-3-15-32-38-34(37)33(31(45)23-28(22-25-11-5-4-6-12-25)36(46)49-20-9-10-21-50-44(47)48)43(32)24-26-16-18-27(19-17-26)29-13-7-8-14-30(29)35-39-41-42-40-35/h4-8,11-14,16-19,28H,2-3,9-10,15,20-24H2,1H3,(H,39,40,41,42).

What are the key properties of 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate?

4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate has a molecular weight of 700.20 g/mol, XLogP of 6.74, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate is sourced from PubChem (CID 58165035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).