ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate

C13H15NO3 — CID 134614494

IUPACethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(O)c1CC
InChIInChI=1S/C13H15NO3/c1-3-11-9(7-12(15)17-4-2)5-6-10(8-14)13(11)16/h5-6,16H,3-4,7H2,1-2H3
InChIKeyVDRYLGHLMTWNGU-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.93
Rot. Bonds4

About ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate

ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate (PubChem CID 134614494) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
PubChem CID134614494
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(O)c1CC
InChIInChI=1S/C13H15NO3/c1-3-11-9(7-12(15)17-4-2)5-6-10(8-14)13(11)16/h5-6,16H,3-4,7H2,1-2H3
InChIKeyVDRYLGHLMTWNGU-UHFFFAOYSA-N
XLogP1.93
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654833
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate?
The IUPAC name of ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate (CID 134614494) is ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate?
The canonical SMILES for ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate is CCOC(=O)Cc1ccc(C#N)c(O)c1CC.
What is the InChIKey of ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate?
The InChIKey is VDRYLGHLMTWNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-11-9(7-12(15)17-4-2)5-6-10(8-14)13(11)16/h5-6,16H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate?
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate has a molecular weight of 233.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate is sourced from PubChem (CID 134614494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).