4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate

C40H38ClN7O7 — CID 58165109

About 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate

4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate (PubChem CID 58165109) has the molecular formula C40H38ClN7O7 and a molecular weight of 764.24 g/mol. Its IUPAC name is 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate.

Molecular Properties

• Compound Name: 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate
• PubChem CID: 58165109
• Molecular Formula: C40H38ClN7O7
• Molecular Weight: 764.24 g/mol
• Exact Mass: 763.25
• IUPAC Name: 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate
• SMILES: CCCCc1nc(Cl)c(COC(=O)CC(Cc2ccccc2)C(=O)Oc2cccc(CO[N+](=O)[O-])c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C40H38ClN7O7/c1-2-3-16-36-42-38(41)35(47(36)24-28-17-19-30(20-18-28)33-14-7-8-15-34(33)39-43-45-46-44-39)26-53-37(49)23-31(21-27-10-5-4-6-11-27)40(50)55-32-13-9-12-29(22-32)25-54-48(51)52/h4-15,17-20,22,31H,2-3,16,21,23-26H2,1H3,(H,43,44,45,46)
• InChIKey: FZTNSZNKFMRVIN-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 177.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.24
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate?

The IUPAC name of 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate (CID 58165109) is 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate.

What is the SMILES notation for 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate?

The canonical SMILES for 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate is CCCCc1nc(Cl)c(COC(=O)CC(Cc2ccccc2)C(=O)Oc2cccc(CO[N+](=O)[O-])c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate?

The InChIKey is FZTNSZNKFMRVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClN7O7/c1-2-3-16-36-42-38(41)35(47(36)24-28-17-19-30(20-18-28)33-14-7-8-15-34(33)39-43-45-46-44-39)26-53-37(49)23-31(21-27-10-5-4-6-11-27)40(50)55-32-13-9-12-29(22-32)25-54-48(51)52/h4-15,17-20,22,31H,2-3,16,21,23-26H2,1H3,(H,43,44,45,46).

What are the key properties of 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate?

4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate has a molecular weight of 764.24 g/mol, XLogP of 7.38, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-[3-(nitrooxymethyl)phenyl] 2-benzylbutanedioate is sourced from PubChem (CID 58165109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).