ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate

C19H20N2O4 — CID 70054322

IUPACethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)COc1ccc(-c2cc(C#N)c(=O)[nH]c2C)cc1
InChIInChI=1S/C19H20N2O4/c1-4-24-19(23)12(2)11-25-16-7-5-14(6-8-16)17-9-15(10-20)18(22)21-13(17)3/h5-9,12H,4,11H2,1-3H3,(H,21,22)
InChIKeySRMKXSSDPALVGL-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.80
Rot. Bonds6

About ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate

ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate (PubChem CID 70054322) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate
PubChem CID70054322
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Nameethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)COc1ccc(-c2cc(C#N)c(=O)[nH]c2C)cc1
InChIInChI=1S/C19H20N2O4/c1-4-24-19(23)12(2)11-25-16-7-5-14(6-8-16)17-9-15(10-20)18(22)21-13(17)3/h5-9,12H,4,11H2,1-3H3,(H,21,22)
InChIKeySRMKXSSDPALVGL-UHFFFAOYSA-N
XLogP2.80
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate (CID 70054322) is ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate is CCOC(=O)C(C)COc1ccc(-c2cc(C#N)c(=O)[nH]c2C)cc1.
What is the InChIKey of ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate?
The InChIKey is SRMKXSSDPALVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-4-24-19(23)12(2)11-25-16-7-5-14(6-8-16)17-9-15(10-20)18(22)21-13(17)3/h5-9,12H,4,11H2,1-3H3,(H,21,22).
What are the key properties of ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate?
ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate has a molecular weight of 340.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 70054322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).