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

C25H23F3N4O2 — CID 10139951

IUPAC4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCc4cn[nH]n4)cc3)co2)cc1
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)20-10-5-19(6-11-20)9-14-24-30-22(17-34-24)16-33-23-12-7-18(8-13-23)3-1-2-4-21-15-29-32-31-21/h5-15,17H,1-4,16H2,(H,29,31,32)/b14-9+
InChIKeyLAGKAKJVIDEPIW-NTEUORMPSA-N
MW468.48 g/mol
LogP6.13
Rot. Bonds10

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

4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 10139951) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID10139951
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCc4cn[nH]n4)cc3)co2)cc1
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)20-10-5-19(6-11-20)9-14-24-30-22(17-34-24)16-33-23-12-7-18(8-13-23)3-1-2-4-21-15-29-32-31-21/h5-15,17H,1-4,16H2,(H,29,31,32)/b14-9+
InChIKeyLAGKAKJVIDEPIW-NTEUORMPSA-N
XLogP6.13
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 6444692
C25H23F3N4O2
CID 204100
1-(3-{3-[(2-((E)-2-[4-(trifluoromethyl)phenyl]ethenyl}-1,3-oxazol-4-yl)methoxy]phenyl}propyl)-1H-1,2,3-triazole
CID 9933657
4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10127815
4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol
CID 10128070
2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol
CID 10128652
2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole
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4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10310824
4-[[3-methyl-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 11156297
2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 11178809
2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazole
CID 11179244
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 10139951) is 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCc4cn[nH]n4)cc3)co2)cc1.
What is the InChIKey of 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is LAGKAKJVIDEPIW-NTEUORMPSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c26-25(27,28)20-10-5-19(6-11-20)9-14-24-30-22(17-34-24)16-33-23-12-7-18(8-13-23)3-1-2-4-21-15-29-32-31-21/h5-15,17H,1-4,16H2,(H,29,31,32)/b14-9+.
What are the key properties of 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 468.48 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 10139951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).