ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate

C18H15FN2O3 — CID 90167127

IUPACethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate
SMILESC=Cc1ccnc(Oc2cc(CC#N)ccc2F)c1C(=O)OCC
InChIInChI=1S/C18H15FN2O3/c1-3-13-8-10-21-17(16(13)18(22)23-4-2)24-15-11-12(7-9-20)5-6-14(15)19/h3,5-6,8,10-11H,1,4,7H2,2H3
InChIKeyKAFNCLNJQGQMIX-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.90
Rot. Bonds6

About ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate

ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate (PubChem CID 90167127) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate
PubChem CID90167127
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Nameethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate
SMILESC=Cc1ccnc(Oc2cc(CC#N)ccc2F)c1C(=O)OCC
InChIInChI=1S/C18H15FN2O3/c1-3-13-8-10-21-17(16(13)18(22)23-4-2)24-15-11-12(7-9-20)5-6-14(15)19/h3,5-6,8,10-11H,1,4,7H2,2H3
InChIKeyKAFNCLNJQGQMIX-UHFFFAOYSA-N
XLogP3.90
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-ethenyl-2-(4-ethyl-2-fluorophenoxy)pyridine-3-carboxylate
CID 90166931
ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate
CID 90167196
ethyl 4-ethenyl-2-[2-fluoro-4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 90166894
ethyl 4-ethenyl-2-(2-fluoro-6-methoxyphenoxy)pyridine-3-carboxylate
CID 90167103
ethyl 2-(2-fluoro-4,6-dimethylphenoxy)-4-formylpyridine-3-carboxylate
CID 90167369
ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate
CID 158253204
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
2-[4-fluoro-3-(4-methoxyphenoxy)phenyl]acetonitrile
CID 54073521
ethyl 4-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096689
2-[4-fluoro-3-(4-fluorophenoxy)phenyl]acetonitrile
CID 54234925
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
ethyl 2-[(6,6-dimethyl-5,7-dihydrocyclopenta[b]pyridin-7-yl)oxy]-4-ethenylpyridine-3-carboxylate
CID 90167198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate (CID 90167127) is ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate is C=Cc1ccnc(Oc2cc(CC#N)ccc2F)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate?
The InChIKey is KAFNCLNJQGQMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-3-13-8-10-21-17(16(13)18(22)23-4-2)24-15-11-12(7-9-20)5-6-14(15)19/h3,5-6,8,10-11H,1,4,7H2,2H3.
What are the key properties of ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate?
ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(cyanomethyl)-2-fluorophenoxy]-4-ethenylpyridine-3-carboxylate is sourced from PubChem (CID 90167127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).