4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole

C13H10F3NO3 — CID 176991729

IUPAC4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCO/C=C/c1ccc(OC(F)(F)F)c(-c2cnoc2)c1
InChIInChI=1S/C13H10F3NO3/c1-18-5-4-9-2-3-12(20-13(14,15)16)11(6-9)10-7-17-19-8-10/h2-8H,1H3/b5-4+
InChIKeyCXPHXUNJVFGNJH-SNAWJCMRSA-N
MW285.22 g/mol
LogP3.86
Rot. Bonds4

About 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole

4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 176991729) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID176991729
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCO/C=C/c1ccc(OC(F)(F)F)c(-c2cnoc2)c1
InChIInChI=1S/C13H10F3NO3/c1-18-5-4-9-2-3-12(20-13(14,15)16)11(6-9)10-7-17-19-8-10/h2-8H,1H3/b5-4+
InChIKeyCXPHXUNJVFGNJH-SNAWJCMRSA-N
XLogP3.86
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 176991729) is 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole is CO/C=C/c1ccc(OC(F)(F)F)c(-c2cnoc2)c1.
What is the InChIKey of 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is CXPHXUNJVFGNJH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-18-5-4-9-2-3-12(20-13(14,15)16)11(6-9)10-7-17-19-8-10/h2-8H,1H3/b5-4+.
What are the key properties of 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole?
4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 285.22 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-2-methoxyethenyl]-2-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 176991729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).