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

C13H20F2N2O4 — CID 103146496

IUPACethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H20F2N2O4/c1-3-5-9(13(18)20-4-2)12-16-11(17-21-12)6-7-19-8-10(14)15/h9-10H,3-8H2,1-2H3
InChIKeyDLBODXWZNQOCKH-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.34
Rot. Bonds10

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

ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate (PubChem CID 103146496) has the molecular formula C13H20F2N2O4 and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate
PubChem CID103146496
Molecular FormulaC13H20F2N2O4
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Nameethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H20F2N2O4/c1-3-5-9(13(18)20-4-2)12-16-11(17-21-12)6-7-19-8-10(14)15/h9-10H,3-8H2,1-2H3
InChIKeyDLBODXWZNQOCKH-UHFFFAOYSA-N
XLogP2.34
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.34
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]pentanoate?
The IUPAC name of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate (CID 103146496) is ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate.
What is the SMILES notation for ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate?
The canonical SMILES for ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate is CCCC(C(=O)OCC)c1nc(CCOCC(F)F)no1.
What is the InChIKey of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate?
The InChIKey is DLBODXWZNQOCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O4/c1-3-5-9(13(18)20-4-2)12-16-11(17-21-12)6-7-19-8-10(14)15/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate?
ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentanoate has a molecular weight of 306.31 g/mol, XLogP of 2.34, 10 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]pentanoate is sourced from PubChem (CID 103146496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).