4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

C25H23F3N4O2 — CID 10127815

IUPAC4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(CCc3ccc(OCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)21-8-2-19(3-9-21)7-13-24-30-22(18-34-24)10-4-20-5-11-23(12-6-20)33-17-1-15-32-16-14-29-31-32/h2-3,5-9,11-14,16,18H,1,4,10,15,17H2/b13-7+
InChIKeyXEVMYVRRBROZBP-NTUHNPAUSA-N
MW468.48 g/mol
LogP5.71
Rot. Bonds10

About 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 10127815) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID10127815
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(CCc3ccc(OCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)21-8-2-19(3-9-21)7-13-24-30-22(18-34-24)10-4-20-5-11-23(12-6-20)33-17-1-15-32-16-14-29-31-32/h2-3,5-9,11-14,16,18H,1,4,10,15,17H2/b13-7+
InChIKeyXEVMYVRRBROZBP-NTUHNPAUSA-N
XLogP5.71
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 ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 10127815) is 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)c1ccc(/C=C/c2nc(CCc3ccc(OCCCn4ccnn4)cc3)co2)cc1.
What is the InChIKey of 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is XEVMYVRRBROZBP-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c26-25(27,28)21-8-2-19(3-9-21)7-13-24-30-22(18-34-24)10-4-20-5-11-23(12-6-20)33-17-1-15-32-16-14-29-31-32/h2-3,5-9,11-14,16,18H,1,4,10,15,17H2/b13-7+.
What are the key properties of 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 468.48 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-(triazol-1-yl)propoxy]phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 10127815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).