ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate

C13H15NO4 — CID 18620086

IUPACethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CCO)cc1C#N
InChIInChI=1S/C13H15NO4/c1-2-17-13(16)9-18-12-4-3-10(5-6-15)7-11(12)8-14/h3-4,7,15H,2,5-6,9H2,1H3
InChIKeySQCBEYPSSYVOEL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.03
Rot. Bonds6

About ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate

ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate (PubChem CID 18620086) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
PubChem CID18620086
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CCO)cc1C#N
InChIInChI=1S/C13H15NO4/c1-2-17-13(16)9-18-12-4-3-10(5-6-15)7-11(12)8-14/h3-4,7,15H,2,5-6,9H2,1H3
InChIKeySQCBEYPSSYVOEL-UHFFFAOYSA-N
XLogP1.03
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
ethyl 2-[(3-cyano-2-pyridinyl)oxy]acetate
CID 134128969
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate
CID 19874452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate (CID 18620086) is ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate is CCOC(=O)COc1ccc(CCO)cc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate?
The InChIKey is SQCBEYPSSYVOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-17-13(16)9-18-12-4-3-10(5-6-15)7-11(12)8-14/h3-4,7,15H,2,5-6,9H2,1H3.
What are the key properties of ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate?
ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate has a molecular weight of 249.27 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate is sourced from PubChem (CID 18620086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).