[4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate

C16H10F2N2O5 — CID 157215637

IUPAC[4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2nc(Oc3ccc(F)cc3F)oc2=O)cc1
InChIInChI=1S/C16H10F2N2O5/c1-9(21)23-12-5-3-11(4-6-12)20-16(22)25-15(19-20)24-14-7-2-10(17)8-13(14)18/h2-8H,1H3
InChIKeyHIWAIEONXLZFNI-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.82
Rot. Bonds4

About [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate

[4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate (PubChem CID 157215637) has the molecular formula C16H10F2N2O5 and a molecular weight of 348.26 g/mol. Its IUPAC name is [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate
PubChem CID157215637
Molecular FormulaC16H10F2N2O5
Molecular Weight348.26 g/mol
Exact Mass348.06
IUPAC Name[4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2nc(Oc3ccc(F)cc3F)oc2=O)cc1
InChIInChI=1S/C16H10F2N2O5/c1-9(21)23-12-5-3-11(4-6-12)20-16(22)25-15(19-20)24-14-7-2-10(17)8-13(14)18/h2-8H,1H3
InChIKeyHIWAIEONXLZFNI-UHFFFAOYSA-N
XLogP2.82
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate?
The IUPAC name of [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate (CID 157215637) is [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate?
The canonical SMILES for [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate is CC(=O)Oc1ccc(-n2nc(Oc3ccc(F)cc3F)oc2=O)cc1.
What is the InChIKey of [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate?
The InChIKey is HIWAIEONXLZFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O5/c1-9(21)23-12-5-3-11(4-6-12)20-16(22)25-15(19-20)24-14-7-2-10(17)8-13(14)18/h2-8H,1H3.
What are the key properties of [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate?
[4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate has a molecular weight of 348.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2,4-difluorophenoxy)-2-oxo-1,3,4-oxadiazol-3-yl]phenyl] acetate is sourced from PubChem (CID 157215637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).