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

C25H23F3N4O2 — CID 69422665

IUPAC4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1cccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)c1
InChIInChI=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
InChIKeySHEUKRMZLSSSMR-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.06
Rot. Bonds10

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 Name4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID69422665
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1cccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)c1
InChIInChI=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
InChIKeySHEUKRMZLSSSMR-UHFFFAOYSA-N
XLogP6.06
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).