1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one

C31H32N6O — CID 160767876

About 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one

1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one (PubChem CID 160767876) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one
• PubChem CID: 160767876
• Molecular Formula: C31H32N6O
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.26
• IUPAC Name: 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one
• SMILES: CCCCc1ncc(C(=O)CCC)n1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H32N6O/c1-3-5-12-30-32-20-28(29(38)9-4-2)37(30)21-22-13-15-24(16-14-22)27-19-25(23-10-7-6-8-11-23)17-18-26(27)31-33-35-36-34-31/h6-8,10-11,13-20H,3-5,9,12,21H2,1-2H3,(H,33,34,35,36)
• InChIKey: RYXOLFZSRBQXMB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one?

The IUPAC name of 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one (CID 160767876) is 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one.

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

The canonical SMILES for 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one is CCCCc1ncc(C(=O)CCC)n1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one?

The InChIKey is RYXOLFZSRBQXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O/c1-3-5-12-30-32-20-28(29(38)9-4-2)37(30)21-22-13-15-24(16-14-22)27-19-25(23-10-7-6-8-11-23)17-18-26(27)31-33-35-36-34-31/h6-8,10-11,13-20H,3-5,9,12,21H2,1-2H3,(H,33,34,35,36).

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

1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one has a molecular weight of 504.64 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one is sourced from PubChem (CID 160767876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).