methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C19H19FN2O3 — CID 67973490

IUPACmethyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(C#N)c(F)c2)cn1
InChIInChI=1S/C19H19FN2O3/c1-12-7-17(25-11-19(2,3)18(23)24-4)22-10-15(12)13-5-6-14(9-21)16(20)8-13/h5-8,10H,11H2,1-4H3
InChIKeyNZAIAOQFVODZLO-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.65
Rot. Bonds5

About methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 67973490) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID67973490
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Namemethyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(C#N)c(F)c2)cn1
InChIInChI=1S/C19H19FN2O3/c1-12-7-17(25-11-19(2,3)18(23)24-4)22-10-15(12)13-5-6-14(9-21)16(20)8-13/h5-8,10H,11H2,1-4H3
InChIKeyNZAIAOQFVODZLO-UHFFFAOYSA-N
XLogP3.65
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 67973490) is methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(C#N)c(F)c2)cn1.
What is the InChIKey of methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is NZAIAOQFVODZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-12-7-17(25-11-19(2,3)18(23)24-4)22-10-15(12)13-5-6-14(9-21)16(20)8-13/h5-8,10H,11H2,1-4H3.
What are the key properties of methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 342.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-cyano-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67973490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).