ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate

C22H15F3N2O5 — CID 67605757

IUPACethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1Oc1ccc(C#N)cc1
InChIInChI=1S/C22H15F3N2O5/c1-2-29-21(28)18-11-12-19(27-20(18)31-16-5-3-14(13-26)4-6-16)30-15-7-9-17(10-8-15)32-22(23,24)25/h3-12H,2H2,1H3
InChIKeyOLCZVYJPBWREFT-UHFFFAOYSA-N
MW444.37 g/mol
LogP5.61
Rot. Bonds7

About ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate

ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate (PubChem CID 67605757) has the molecular formula C22H15F3N2O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
PubChem CID67605757
Molecular FormulaC22H15F3N2O5
Molecular Weight444.37 g/mol
Exact Mass444.09
IUPAC Nameethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1Oc1ccc(C#N)cc1
InChIInChI=1S/C22H15F3N2O5/c1-2-29-21(28)18-11-12-19(27-20(18)31-16-5-3-14(13-26)4-6-16)30-15-7-9-17(10-8-15)32-22(23,24)25/h3-12H,2H2,1H3
InChIKeyOLCZVYJPBWREFT-UHFFFAOYSA-N
XLogP5.61
TPSA90.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate (CID 67605757) is ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate is CCOC(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1Oc1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate?
The InChIKey is OLCZVYJPBWREFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5/c1-2-29-21(28)18-11-12-19(27-20(18)31-16-5-3-14(13-26)4-6-16)30-15-7-9-17(10-8-15)32-22(23,24)25/h3-12H,2H2,1H3.
What are the key properties of ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate?
ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 67605757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).