4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one

C28H34N6O2 — CID 54457223

About 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one

4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 54457223) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 54457223
• Molecular Formula: C28H34N6O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCCCc1cn(C(=O)CCCC)c(=O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
• InChI: InChI=1S/C28H34N6O2/c1-3-5-7-8-11-24-20-33(27(35)14-6-4-2)28(36)32(24)19-22-15-17-23(18-16-22)25-12-9-10-13-26(25)34-21-29-30-31-34/h9-10,12-13,15-18,20-21H,3-8,11,14,19H2,1-2H3
• InChIKey: WZBBZXTYBYIQMC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 87.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 54457223) is 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCCCCc1cn(C(=O)CCCC)c(=O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1.

What is the InChIKey of 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one?

The InChIKey is WZBBZXTYBYIQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-3-5-7-8-11-24-20-33(27(35)14-6-4-2)28(36)32(24)19-22-15-17-23(18-16-22)25-12-9-10-13-26(25)34-21-29-30-31-34/h9-10,12-13,15-18,20-21H,3-8,11,14,19H2,1-2H3.

What are the key properties of 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one?

4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 486.62 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 54457223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).