ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate

C17H13F3N2O3 — CID 2746349

IUPACethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Oc2ccc(C)cc2)nc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O3/c1-3-24-16(23)13-8-11(9-21)15(22-14(13)17(18,19)20)25-12-6-4-10(2)5-7-12/h4-8H,3H2,1-2H3
InChIKeyPZOJENICRWLGNB-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.25
Rot. Bonds4

About ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2746349) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2746349
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Nameethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Oc2ccc(C)cc2)nc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O3/c1-3-24-16(23)13-8-11(9-21)15(22-14(13)17(18,19)20)25-12-6-4-10(2)5-7-12/h4-8H,3H2,1-2H3
InChIKeyPZOJENICRWLGNB-UHFFFAOYSA-N
XLogP4.25
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2746349) is ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(Oc2ccc(C)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PZOJENICRWLGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-3-24-16(23)13-8-11(9-21)15(22-14(13)17(18,19)20)25-12-6-4-10(2)5-7-12/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 350.30 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-(4-methylphenoxy)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2746349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).