ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate

C12H13NO4 — CID 117341793

IUPACethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C)c(O)c(C#N)c1
InChIInChI=1S/C12H13NO4/c1-3-17-12(16)11(15)8-4-7(2)10(14)9(5-8)6-13/h4-5,11,14-15H,3H2,1-2H3
InChIKeyVVMCUBJUZMQVAU-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.17
Rot. Bonds3

About ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate

ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate (PubChem CID 117341793) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
PubChem CID117341793
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C)c(O)c(C#N)c1
InChIInChI=1S/C12H13NO4/c1-3-17-12(16)11(15)8-4-7(2)10(14)9(5-8)6-13/h4-5,11,14-15H,3H2,1-2H3
InChIKeyVVMCUBJUZMQVAU-UHFFFAOYSA-N
XLogP1.17
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid
CID 117313878
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117374774
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117302652
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate (CID 117341793) is ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(C)c(O)c(C#N)c1.
What is the InChIKey of ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate?
The InChIKey is VVMCUBJUZMQVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-17-12(16)11(15)8-4-7(2)10(14)9(5-8)6-13/h4-5,11,14-15H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate?
ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate has a molecular weight of 235.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117341793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).