tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

C18H28F2N2O3 — CID 156537691

IUPACtert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCCC(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28F2N2O3/c1-13(17(23)24-18(2,3)4)12-16-21-15(22-25-16)11-9-7-5-6-8-10-14(19)20/h14H,1,5-12H2,2-4H3
InChIKeyJNZPOCLVVIFTCA-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.66
Rot. Bonds11

About tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156537691) has the molecular formula C18H28F2N2O3 and a molecular weight of 358.43 g/mol. Its IUPAC name is tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
PubChem CID156537691
Molecular FormulaC18H28F2N2O3
Molecular Weight358.43 g/mol
Exact Mass358.21
IUPAC Nametert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCCC(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28F2N2O3/c1-13(17(23)24-18(2,3)4)12-16-21-15(22-25-16)11-9-7-5-6-8-10-14(19)20/h14H,1,5-12H2,2-4H3
InChIKeyJNZPOCLVVIFTCA-UHFFFAOYSA-N
XLogP4.66
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
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'}

Analyze tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate with MolForge

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Related Compounds

2-[[3-(8,8,8-Trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537547
2-[[3-(8,8,8-Trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537584
Tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156537617
2-[[3-(7,7,8-Trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537672
Tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156538046
2-[[3-(7,7,8,8,8-Pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156545621
2-[[3-(8,8-Difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799880
2-[[3-(6,6,8,8,8-Pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799911
Tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156799916
2-[[3-(9,9,9-Trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799941
2-[[3-(1,1-Difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799950
Tert-butyl 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoate
CID 156799974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156537691) is tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(CCCCCCCC(F)F)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The InChIKey is JNZPOCLVVIFTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O3/c1-13(17(23)24-18(2,3)4)12-16-21-15(22-25-16)11-9-7-5-6-8-10-14(19)20/h14H,1,5-12H2,2-4H3.
What are the key properties of tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 358.43 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156537691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).