ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate

C20H20FNO2 — CID 156728397

IUPACethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate
SMILESCCOC(=O)CCc1cc(-c2c(C)cccc2C#N)cc(C)c1F
InChIInChI=1S/C20H20FNO2/c1-4-24-18(23)9-8-15-11-17(10-14(3)20(15)21)19-13(2)6-5-7-16(19)12-22/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyIAKCMSMECOMCFD-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.48
Rot. Bonds5

About ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate

ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate (PubChem CID 156728397) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate
PubChem CID156728397
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Nameethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate
SMILESCCOC(=O)CCc1cc(-c2c(C)cccc2C#N)cc(C)c1F
InChIInChI=1S/C20H20FNO2/c1-4-24-18(23)9-8-15-11-17(10-14(3)20(15)21)19-13(2)6-5-7-16(19)12-22/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyIAKCMSMECOMCFD-UHFFFAOYSA-N
XLogP4.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]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 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate
CID 156728230
ethyl 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765817
ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate
CID 134614860
2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
CID 171826307
2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
CID 156728629
2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate
CID 171825818
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 134653429
2-(7-ethyl-2-oxo-1,3-dihydroindol-5-yl)-3-methylbenzonitrile
CID 122655705
5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate (CID 156728397) is ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate is CCOC(=O)CCc1cc(-c2c(C)cccc2C#N)cc(C)c1F.
What is the InChIKey of ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate?
The InChIKey is IAKCMSMECOMCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-4-24-18(23)9-8-15-11-17(10-14(3)20(15)21)19-13(2)6-5-7-16(19)12-22/h5-7,10-11H,4,8-9H2,1-3H3.
What are the key properties of ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate?
ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate has a molecular weight of 325.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate is sourced from PubChem (CID 156728397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).