ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate

C13H15NO4 — CID 171897124

IUPACethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1C#N
InChIInChI=1S/C13H15NO4/c1-2-18-12(16)7-11(15)13(17)10-6-4-3-5-9(10)8-14/h3-6,11,13,15,17H,2,7H2,1H3
InChIKeyRYOAEJHGQPVFIZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.91
Rot. Bonds5

About ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate

ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate (PubChem CID 171897124) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
PubChem CID171897124
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1C#N
InChIInChI=1S/C13H15NO4/c1-2-18-12(16)7-11(15)13(17)10-6-4-3-5-9(10)8-14/h3-6,11,13,15,17H,2,7H2,1H3
InChIKeyRYOAEJHGQPVFIZ-UHFFFAOYSA-N
XLogP0.91
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171897393
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate (CID 171897124) is ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccccc1C#N.
What is the InChIKey of ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate?
The InChIKey is RYOAEJHGQPVFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-18-12(16)7-11(15)13(17)10-6-4-3-5-9(10)8-14/h3-6,11,13,15,17H,2,7H2,1H3.
What are the key properties of ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate?
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate has a molecular weight of 249.27 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).