ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

C15H17FN2O3 — CID 81261874

IUPACethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(-c2ccc(F)cc2C)no1
InChIInChI=1S/C15H17FN2O3/c1-5-20-14(19)15(3,4)13-17-12(18-21-13)11-7-6-10(16)8-9(11)2/h6-8H,5H2,1-4H3
InChIKeyQNKYOZMLGDDVCW-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.02
Rot. Bonds4

About ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (PubChem CID 81261874) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
PubChem CID81261874
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nameethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(-c2ccc(F)cc2C)no1
InChIInChI=1S/C15H17FN2O3/c1-5-20-14(19)15(3,4)13-17-12(18-21-13)11-7-6-10(16)8-9(11)2/h6-8H,5H2,1-4H3
InChIKeyQNKYOZMLGDDVCW-UHFFFAOYSA-N
XLogP3.02
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (CID 81261874) is ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1nc(-c2ccc(F)cc2C)no1.
What is the InChIKey of ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The InChIKey is QNKYOZMLGDDVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-5-20-14(19)15(3,4)13-17-12(18-21-13)11-7-6-10(16)8-9(11)2/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate has a molecular weight of 292.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 81261874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).