4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

C25H23F3N4O2 — CID 69422665

About 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 69422665) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
• PubChem CID: 69422665
• Molecular Formula: C25H23F3N4O2
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.18
• IUPAC Name: 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
• SMILES: FC(F)(F)c1cccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)c1
• InChI: InChI=1S/C25H23F3N4O2/c26-25(27,28)21-6-3-5-20(16-21)9-12-24-30-22(18-34-24)17-33-23-10-7-19(8-11-23)4-1-2-14-32-15-13-29-31-32/h3,5-13,15-16,18H,1-2,4,14,17H2
• InChIKey: SHEUKRMZLSSSMR-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 65.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

The IUPAC name of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 69422665) is 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

What is the SMILES notation for 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

The canonical SMILES for 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)c1cccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)c1.

What is the InChIKey of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

The InChIKey is SHEUKRMZLSSSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c26-25(27,28)21-6-3-5-20(16-21)9-12-24-30-22(18-34-24)17-33-23-10-7-19(8-11-23)4-1-2-14-32-15-13-29-31-32/h3,5-13,15-16,18H,1-2,4,14,17H2.

What are the key properties of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 468.48 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 69422665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).