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

C24H21F3N4O3 — CID 10310824

IUPAC4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(OCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C24H21F3N4O3/c25-24(26,27)19-5-2-18(3-6-19)4-11-23-29-20(17-34-23)16-33-22-9-7-21(8-10-22)32-15-1-13-31-14-12-28-30-31/h2-12,14,17H,1,13,15-16H2/b11-4+
InChIKeyBXEREIVHPVABQY-NYYWCZLTSA-N
MW470.45 g/mol
LogP5.50
Rot. Bonds10

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

4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 10310824) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID10310824
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(OCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C24H21F3N4O3/c25-24(26,27)19-5-2-18(3-6-19)4-11-23-29-20(17-34-23)16-33-22-9-7-21(8-10-22)32-15-1-13-31-14-12-28-30-31/h2-12,14,17H,1,13,15-16H2/b11-4+
InChIKeyBXEREIVHPVABQY-NYYWCZLTSA-N
XLogP5.50
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 10310824) is 4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(OCCCn4ccnn4)cc3)co2)cc1.
What is the InChIKey of 4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is BXEREIVHPVABQY-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c25-24(26,27)19-5-2-18(3-6-19)4-11-23-29-20(17-34-23)16-33-22-9-7-21(8-10-22)32-15-1-13-31-14-12-28-30-31/h2-12,14,17H,1,13,15-16H2/b11-4+.
What are the key properties of 4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 470.45 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(triazol-1-yl)propoxy]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 10310824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).