2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C33H32ClN7O8 — CID 143266350

About 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 143266350) has the molecular formula C33H32ClN7O8 and a molecular weight of 690.11 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 143266350
• Molecular Formula: C33H32ClN7O8
• Molecular Weight: 690.11 g/mol
• Exact Mass: 689.20
• IUPAC Name: 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCc3ccccc3CO[N+](=O)[O-])n2)cc1
• InChI: InChI=1S/C33H32ClN7O8/c1-3-4-13-28-35-30(34)29(32(42)43)39(28)18-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31-36-38-40(37-31)21(2)49-33(44)47-19-24-9-5-6-10-25(24)20-48-41(45)46/h5-12,14-17,21H,3-4,13,18-20H2,1-2H3,(H,42,43)
• InChIKey: QMKDGQXULCWPHP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 186.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.11
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 143266350) is 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCc3ccccc3CO[N+](=O)[O-])n2)cc1.

What is the InChIKey of 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is QMKDGQXULCWPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O8/c1-3-4-13-28-35-30(34)29(32(42)43)39(28)18-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31-36-38-40(37-31)21(2)49-33(44)47-19-24-9-5-6-10-25(24)20-48-41(45)46/h5-12,14-17,21H,3-4,13,18-20H2,1-2H3,(H,42,43).

What are the key properties of 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 690.11 g/mol, XLogP of 6.53, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 143266350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).