ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate

C18H15FN2O3 — CID 90167196

IUPACethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate
SMILESC=Cc1ccnc(Oc2c(C)cc(C#N)cc2F)c1C(=O)OCC
InChIInChI=1S/C18H15FN2O3/c1-4-13-6-7-21-17(15(13)18(22)23-5-2)24-16-11(3)8-12(10-20)9-14(16)19/h4,6-9H,1,5H2,2-3H3
InChIKeyDBVYYFFITDDKJY-UHFFFAOYSA-N
MW326.33 g/mol
LogP4.01
Rot. Bonds5

About ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate

ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate (PubChem CID 90167196) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate
PubChem CID90167196
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Nameethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate
SMILESC=Cc1ccnc(Oc2c(C)cc(C#N)cc2F)c1C(=O)OCC
InChIInChI=1S/C18H15FN2O3/c1-4-13-6-7-21-17(15(13)18(22)23-5-2)24-16-11(3)8-12(10-20)9-14(16)19/h4,6-9H,1,5H2,2-3H3
InChIKeyDBVYYFFITDDKJY-UHFFFAOYSA-N
XLogP4.01
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate (CID 90167196) is ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate is C=Cc1ccnc(Oc2c(C)cc(C#N)cc2F)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate?
The InChIKey is DBVYYFFITDDKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-4-13-6-7-21-17(15(13)18(22)23-5-2)24-16-11(3)8-12(10-20)9-14(16)19/h4,6-9H,1,5H2,2-3H3.
What are the key properties of ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate?
ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-fluoro-6-methylphenoxy)-4-ethenylpyridine-3-carboxylate is sourced from PubChem (CID 90167196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).