ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate

C12H18F2N2O4 — CID 103146488

IUPACethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H18F2N2O4/c1-3-8(12(17)19-4-2)11-15-10(16-20-11)5-6-18-7-9(13)14/h8-9H,3-7H2,1-2H3
InChIKeyPVMZSUTVTSPZMH-UHFFFAOYSA-N
MW292.28 g/mol
LogP1.95
Rot. Bonds9

About ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate

ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 103146488) has the molecular formula C12H18F2N2O4 and a molecular weight of 292.28 g/mol. Its IUPAC name is ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID103146488
Molecular FormulaC12H18F2N2O4
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Nameethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H18F2N2O4/c1-3-8(12(17)19-4-2)11-15-10(16-20-11)5-6-18-7-9(13)14/h8-9H,3-7H2,1-2H3
InChIKeyPVMZSUTVTSPZMH-UHFFFAOYSA-N
XLogP1.95
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 103146488) is ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(CCOCC(F)F)no1.
What is the InChIKey of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is PVMZSUTVTSPZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O4/c1-3-8(12(17)19-4-2)11-15-10(16-20-11)5-6-18-7-9(13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 292.28 g/mol, XLogP of 1.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 103146488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).