ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C13H12F2N2O3 — CID 79474278

IUPACethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(-c2cc(F)cc(F)c2)no1
InChIInChI=1S/C13H12F2N2O3/c1-3-19-13(18)7(2)12-16-11(17-20-12)8-4-9(14)6-10(15)5-8/h4-7H,3H2,1-2H3
InChIKeyMSVCWSRNMLRPIX-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79474278) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79474278
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Nameethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(-c2cc(F)cc(F)c2)no1
InChIInChI=1S/C13H12F2N2O3/c1-3-19-13(18)7(2)12-16-11(17-20-12)8-4-9(14)6-10(15)5-8/h4-7H,3H2,1-2H3
InChIKeyMSVCWSRNMLRPIX-UHFFFAOYSA-N
XLogP2.68
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79719784
(1S)-1-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263724
1-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63349567
ethyl 2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 79474428
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555
ethyl 2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 82895652
ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 107917955
(1R)-1-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904268
3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 66424308
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66424909
3-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 66425897
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 79474278) is ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)c1nc(-c2cc(F)cc(F)c2)no1.
What is the InChIKey of ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is MSVCWSRNMLRPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-3-19-13(18)7(2)12-16-11(17-20-12)8-4-9(14)6-10(15)5-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 282.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79474278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).