methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate

C15H9F3N2O4 — CID 122517018

IUPACmethyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(Oc2cc(C#N)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C15H9F3N2O4/c1-23-14(22)9-4-10(21)6-11(5-9)24-13-3-8(7-19)2-12(20-13)15(16,17)18/h2-6,21H,1H3
InChIKeyZTQLVXQMIQBOKL-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.26
Rot. Bonds3

About methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate

methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate (PubChem CID 122517018) has the molecular formula C15H9F3N2O4 and a molecular weight of 338.24 g/mol. Its IUPAC name is methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate
PubChem CID122517018
Molecular FormulaC15H9F3N2O4
Molecular Weight338.24 g/mol
Exact Mass338.05
IUPAC Namemethyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(Oc2cc(C#N)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C15H9F3N2O4/c1-23-14(22)9-4-10(21)6-11(5-9)24-13-3-8(7-19)2-12(20-13)15(16,17)18/h2-6,21H,1H3
InChIKeyZTQLVXQMIQBOKL-UHFFFAOYSA-N
XLogP3.26
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate?
The IUPAC name of methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate (CID 122517018) is methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate?
The canonical SMILES for methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate is COC(=O)c1cc(O)cc(Oc2cc(C#N)cc(C(F)(F)F)n2)c1.
What is the InChIKey of methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate?
The InChIKey is ZTQLVXQMIQBOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O4/c1-23-14(22)9-4-10(21)6-11(5-9)24-13-3-8(7-19)2-12(20-13)15(16,17)18/h2-6,21H,1H3.
What are the key properties of methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate?
methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate has a molecular weight of 338.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-hydroxybenzoate is sourced from PubChem (CID 122517018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).