ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate

C27H32F4N2O7 — CID 158253204

IUPACethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate
SMILESC=Cc1ccnc(OCC(F)(F)CC)c1C(=O)OCC.CCOC(=O)c1c(C=O)ccnc1OCC(F)(F)CC
InChIInChI=1S/C14H17F2NO3.C13H15F2NO4/c1-4-10-7-8-17-12(11(10)13(18)19-6-3)20-9-14(15,16)5-2;1-3-13(14,15)8-20-11-10(12(18)19-4-2)9(7-17)5-6-16-11/h4,7-8H,1,5-6,9H2,2-3H3;5-7H,3-4,8H2,1-2H3
InChIKeyGGYSPAUDNGSXPQ-UHFFFAOYSA-N
MW572.55 g/mol
LogP5.82
Rot. Bonds14

About ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate

ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate (PubChem CID 158253204) has the molecular formula C27H32F4N2O7 and a molecular weight of 572.55 g/mol. Its IUPAC name is ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate
PubChem CID158253204
Molecular FormulaC27H32F4N2O7
Molecular Weight572.55 g/mol
Exact Mass572.21
IUPAC Nameethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate
SMILESC=Cc1ccnc(OCC(F)(F)CC)c1C(=O)OCC.CCOC(=O)c1c(C=O)ccnc1OCC(F)(F)CC
InChIInChI=1S/C14H17F2NO3.C13H15F2NO4/c1-4-10-7-8-17-12(11(10)13(18)19-6-3)20-9-14(15,16)5-2;1-3-13(14,15)8-20-11-10(12(18)19-4-2)9(7-17)5-6-16-11/h4,7-8H,1,5-6,9H2,2-3H3;5-7H,3-4,8H2,1-2H3
InChIKeyGGYSPAUDNGSXPQ-UHFFFAOYSA-N
XLogP5.82
TPSA113.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethenyl-2-[2-fluoro-4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 90166894
ethyl 4-ethenyl-2-(4-ethyl-2-fluorophenoxy)pyridine-3-carboxylate
CID 90166931
ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate
CID 90167369
ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate
CID 90167196
ethyl 4-ethenyl-2-(2-fluoro-6-methoxyphenoxy)pyridine-3-carboxylate
CID 90167103
ethyl 2-[(6,6-dimethyl-5,7-dihydrocyclopenta[b]pyridin-7-yl)oxy]-4-ethenylpyridine-3-carboxylate
CID 90167198
ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate
CID 90167127
ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate
CID 90167195
ethyl 2-ethenyl-4-iodopyridine-3-carboxylate
CID 121321231
ethyl 4-chloro-2-formylpyridine-3-carboxylate
CID 86683157
ethyl 4-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096689
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate (CID 158253204) is ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate is C=Cc1ccnc(OCC(F)(F)CC)c1C(=O)OCC.CCOC(=O)c1c(C=O)ccnc1OCC(F)(F)CC.
What is the InChIKey of ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate?
The InChIKey is GGYSPAUDNGSXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3.C13H15F2NO4/c1-4-10-7-8-17-12(11(10)13(18)19-6-3)20-9-14(15,16)5-2;1-3-13(14,15)8-20-11-10(12(18)19-4-2)9(7-17)5-6-16-11/h4,7-8H,1,5-6,9H2,2-3H3;5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate?
ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate has a molecular weight of 572.55 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate is sourced from PubChem (CID 158253204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).