5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate

C21H17F3N2O6 — CID 70268678

IUPAC5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate
SMILESCOC(=O)c1ccccn1.COc1ccc(C(=O)O)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO4.C7H7NO2/c1-21-11-6-5-10(13(19)20)18-12(11)22-9-4-2-3-8(7-9)14(15,16)17;1-10-7(9)6-4-2-3-5-8-6/h2-7H,1H3,(H,19,20);2-5H,1H3
InChIKeyXZMTWOVBJJERJP-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.47
Rot. Bonds5

About 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate

5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate (PubChem CID 70268678) has the molecular formula C21H17F3N2O6 and a molecular weight of 450.37 g/mol. Its IUPAC name is 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate.

Molecular Properties

Compound Name5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate
PubChem CID70268678
Molecular FormulaC21H17F3N2O6
Molecular Weight450.37 g/mol
Exact Mass450.10
IUPAC Name5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate
SMILESCOC(=O)c1ccccn1.COc1ccc(C(=O)O)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO4.C7H7NO2/c1-21-11-6-5-10(13(19)20)18-12(11)22-9-4-2-3-8(7-9)14(15,16)17;1-10-7(9)6-4-2-3-5-8-6/h2-7H,1H3,(H,19,20);2-5H,1H3
InChIKeyXZMTWOVBJJERJP-UHFFFAOYSA-N
XLogP4.47
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate?
The IUPAC name of 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate (CID 70268678) is 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate.
What is the SMILES notation for 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate?
The canonical SMILES for 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate is COC(=O)c1ccccn1.COc1ccc(C(=O)O)nc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate?
The InChIKey is XZMTWOVBJJERJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4.C7H7NO2/c1-21-11-6-5-10(13(19)20)18-12(11)22-9-4-2-3-8(7-9)14(15,16)17;1-10-7(9)6-4-2-3-5-8-6/h2-7H,1H3,(H,19,20);2-5H,1H3.
What are the key properties of 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate?
5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate has a molecular weight of 450.37 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid;methyl pyridine-2-carboxylate is sourced from PubChem (CID 70268678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).