ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate

C12H11FN2O3 — CID 81273600

IUPACethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2C)no1
InChIInChI=1S/C12H11FN2O3/c1-3-17-12(16)11-14-10(15-18-11)9-5-4-8(13)6-7(9)2/h4-6H,3H2,1-2H3
InChIKeyOCQRLZKRMVPFGD-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.36
Rot. Bonds3

About ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate

ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 81273600) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID81273600
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Nameethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2C)no1
InChIInChI=1S/C12H11FN2O3/c1-3-17-12(16)11-14-10(15-18-11)9-5-4-8(13)6-7(9)2/h4-6H,3H2,1-2H3
InChIKeyOCQRLZKRMVPFGD-UHFFFAOYSA-N
XLogP2.36
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 67454300
ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 81261874
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81272939
1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344391
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 81282139
ethyl 3-(3-methylfuran-2-yl)-1,2,4-oxadiazole-5-carboxylate
CID 104798232
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 81282056
2-amino-1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 81272933
ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994
ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate
CID 64759934
ethyl 5-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379181

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate (CID 81273600) is ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cc2C)no1.
What is the InChIKey of ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is OCQRLZKRMVPFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-3-17-12(16)11-14-10(15-18-11)9-5-4-8(13)6-7(9)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 250.23 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 81273600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).