tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

C18H28F2N2O3 — CID 156799916

IUPACtert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCC(C)(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28F2N2O3/c1-13(16(23)24-17(2,3)4)12-15-21-14(22-25-15)10-8-6-7-9-11-18(5,19)20/h1,6-12H2,2-5H3
InChIKeyWOFDRWQSFQGEFD-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.66
Rot. Bonds10

About tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156799916) has the molecular formula C18H28F2N2O3 and a molecular weight of 358.43 g/mol. Its IUPAC name is tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
PubChem CID156799916
Molecular FormulaC18H28F2N2O3
Molecular Weight358.43 g/mol
Exact Mass358.21
IUPAC Nametert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCC(C)(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28F2N2O3/c1-13(16(23)24-17(2,3)4)12-15-21-14(22-25-15)10-8-6-7-9-11-18(5,19)20/h1,6-12H2,2-5H3
InChIKeyWOFDRWQSFQGEFD-UHFFFAOYSA-N
XLogP4.66
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156799916) is tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(CCCCCCC(C)(F)F)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The InChIKey is WOFDRWQSFQGEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O3/c1-13(16(23)24-17(2,3)4)12-15-21-14(22-25-15)10-8-6-7-9-11-18(5,19)20/h1,6-12H2,2-5H3.
What are the key properties of tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 358.43 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156799916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).