methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate

C15H17NO4 — CID 134653429

IUPACmethyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate
SMILESCCOC(=O)Cc1cccc(C#N)c1CCC(=O)OC
InChIInChI=1S/C15H17NO4/c1-3-20-15(18)9-11-5-4-6-12(10-16)13(11)7-8-14(17)19-2/h4-6H,3,7-9H2,1-2H3
InChIKeyWBUFQSVAKNKNLY-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.77
Rot. Bonds6

About methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate

methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate (PubChem CID 134653429) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate
PubChem CID134653429
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate
SMILESCCOC(=O)Cc1cccc(C#N)c1CCC(=O)OC
InChIInChI=1S/C15H17NO4/c1-3-20-15(18)9-11-5-4-6-12(10-16)13(11)7-8-14(17)19-2/h4-6H,3,7-9H2,1-2H3
InChIKeyWBUFQSVAKNKNLY-UHFFFAOYSA-N
XLogP1.77
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate 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 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649646
methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
ethyl 2-(2-cyano-6-methylanilino)acetate
CID 107106524
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 2-(2-cyano-3-hydrazinylphenyl)acetate
CID 134654607
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate (CID 134653429) is methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate is CCOC(=O)Cc1cccc(C#N)c1CCC(=O)OC.
What is the InChIKey of methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate?
The InChIKey is WBUFQSVAKNKNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-15(18)9-11-5-4-6-12(10-16)13(11)7-8-14(17)19-2/h4-6H,3,7-9H2,1-2H3.
What are the key properties of methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate?
methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate has a molecular weight of 275.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate is sourced from PubChem (CID 134653429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).