4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole

C26H25F3N4O3 — CID 11670521

About 4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole

4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11670521) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
• PubChem CID: 11670521
• Molecular Formula: C26H25F3N4O3
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.19
• IUPAC Name: 4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
• SMILES: Cn1cc(CCCCc2ccc(OCc3coc(/C=C/c4ccc(OC(F)(F)F)cc4)n3)cc2)nn1
• InChI: InChI=1S/C26H25F3N4O3/c1-33-16-21(31-32-33)5-3-2-4-19-6-11-23(12-7-19)34-17-22-18-35-25(30-22)15-10-20-8-13-24(14-9-20)36-26(27,28)29/h6-16,18H,2-5,17H2,1H3/b15-10+
• InChIKey: DJQWUBIOWNFQSO-XNTDXEJSSA-N
• XLogP: 6.02
• TPSA: 75.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?

The IUPAC name of 4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (CID 11670521) is 4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.

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

The canonical SMILES for 4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is Cn1cc(CCCCc2ccc(OCc3coc(/C=C/c4ccc(OC(F)(F)F)cc4)n3)cc2)nn1.

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

The InChIKey is DJQWUBIOWNFQSO-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-33-16-21(31-32-33)5-3-2-4-19-6-11-23(12-7-19)34-17-22-18-35-25(30-22)15-10-20-8-13-24(14-9-20)36-26(27,28)29/h6-16,18H,2-5,17H2,1H3/b15-10+.

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

4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 498.51 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11670521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).