ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate

C12H12FNO3 — CID 134653984

IUPACethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(OC)c(F)c1C#N
InChIInChI=1S/C12H12FNO3/c1-3-17-11(15)6-8-4-5-10(16-2)12(13)9(8)7-14/h4-5H,3,6H2,1-2H3
InChIKeyYOVUUAGKQPISTK-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.81
Rot. Bonds4

About ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate

ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate (PubChem CID 134653984) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
PubChem CID134653984
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Nameethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(OC)c(F)c1C#N
InChIInChI=1S/C12H12FNO3/c1-3-17-11(15)6-8-4-5-10(16-2)12(13)9(8)7-14/h4-5H,3,6H2,1-2H3
InChIKeyYOVUUAGKQPISTK-UHFFFAOYSA-N
XLogP1.81
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate 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 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817
2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile
CID 131297253
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[3-bromo-2-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652711
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
CID 134633002
ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate
CID 134652808
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate (CID 134653984) is ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate is CCOC(=O)Cc1ccc(OC)c(F)c1C#N.
What is the InChIKey of ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is YOVUUAGKQPISTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-3-17-11(15)6-8-4-5-10(16-2)12(13)9(8)7-14/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate?
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 237.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 134653984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).