4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole

C28H32FN3O — CID 166629220

About 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole

4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole (PubChem CID 166629220) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole.

Molecular Properties

• Compound Name: 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole
• PubChem CID: 166629220
• Molecular Formula: C28H32FN3O
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.25
• IUPAC Name: 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole
• SMILES: C=C[C@@](C)(/C=C/c1ccc(OCc2cn(Cc3ccc(F)cc3)nn2)cc1)CCC=C(C)C
• InChI: InChI=1S/C28H32FN3O/c1-5-28(4,17-6-7-22(2)3)18-16-23-10-14-27(15-11-23)33-21-26-20-32(31-30-26)19-24-8-12-25(29)13-9-24/h5,7-16,18,20H,1,6,17,19,21H2,2-4H3/b18-16+/t28-/m1/s1
• InChIKey: JQGXJCHPQSKIGO-AHSQRVJLSA-N
• XLogP: 7.00
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole?

The IUPAC name of 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole (CID 166629220) is 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole.

What is the SMILES notation for 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole?

The canonical SMILES for 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole is C=C[C@@](C)(/C=C/c1ccc(OCc2cn(Cc3ccc(F)cc3)nn2)cc1)CCC=C(C)C.

What is the InChIKey of 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole?

The InChIKey is JQGXJCHPQSKIGO-AHSQRVJLSA-N. The full InChI is InChI=1S/C28H32FN3O/c1-5-28(4,17-6-7-22(2)3)18-16-23-10-14-27(15-11-23)33-21-26-20-32(31-30-26)19-24-8-12-25(29)13-9-24/h5,7-16,18,20H,1,6,17,19,21H2,2-4H3/b18-16+/t28-/m1/s1.

What are the key properties of 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole?

4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole has a molecular weight of 445.58 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole is sourced from PubChem (CID 166629220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).