[2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol

C28H26ClN7O3 — CID 19935781

About [2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol

[2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol (PubChem CID 19935781) has the molecular formula C28H26ClN7O3 and a molecular weight of 544.02 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol
• PubChem CID: 19935781
• Molecular Formula: C28H26ClN7O3
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.18
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol
• SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C28H26ClN7O3/c1-2-3-8-26-30-27(29)25(18-37)34(26)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28-31-32-33-35(28)21-13-15-22(16-14-21)36(38)39/h4-7,9-16,37H,2-3,8,17-18H2,1H3
• InChIKey: NMBKHIQURWAWJK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 124.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol?

The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol (CID 19935781) is [2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol.

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

The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol?

The InChIKey is NMBKHIQURWAWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O3/c1-2-3-8-26-30-27(29)25(18-37)34(26)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28-31-32-33-35(28)21-13-15-22(16-14-21)36(38)39/h4-7,9-16,37H,2-3,8,17-18H2,1H3.

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

[2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol has a molecular weight of 544.02 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 19935781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).