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

C17H16N2O4 — CID 19874452

IUPACethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1-c1cc(C#N)c(=O)[nH]c1C
InChIInChI=1S/C17H16N2O4/c1-3-22-16(20)10-23-15-7-5-4-6-13(15)14-8-12(9-18)17(21)19-11(14)2/h4-8H,3,10H2,1-2H3,(H,19,21)
InChIKeyCRKVSGVMBWENDC-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.16
Rot. Bonds5

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

ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate (PubChem CID 19874452) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate
PubChem CID19874452
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Nameethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1-c1cc(C#N)c(=O)[nH]c1C
InChIInChI=1S/C17H16N2O4/c1-3-22-16(20)10-23-15-7-5-4-6-13(15)14-8-12(9-18)17(21)19-11(14)2/h4-8H,3,10H2,1-2H3,(H,19,21)
InChIKeyCRKVSGVMBWENDC-UHFFFAOYSA-N
XLogP2.16
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate
CID 70054322
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate
CID 169393682
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 23826491
[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274874
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
CID 18620086
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
ethyl 2-[(3-cyano-2-pyridinyl)oxy]acetate
CID 134128969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate (CID 19874452) is ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate is CCOC(=O)COc1ccccc1-c1cc(C#N)c(=O)[nH]c1C.
What is the InChIKey of ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate?
The InChIKey is CRKVSGVMBWENDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-3-22-16(20)10-23-15-7-5-4-6-13(15)14-8-12(9-18)17(21)19-11(14)2/h4-8H,3,10H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate?
ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate has a molecular weight of 312.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate is sourced from PubChem (CID 19874452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).