ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate

C20H22F2O2 — CID 156728230

IUPACethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate
SMILESCCOC(=O)CCc1c(F)c(C)cc(-c2c(C)cccc2C)c1F
InChIInChI=1S/C20H22F2O2/c1-5-24-17(23)10-9-15-19(21)14(4)11-16(20(15)22)18-12(2)7-6-8-13(18)3/h6-8,11H,5,9-10H2,1-4H3
InChIKeyAUOJDYTVRQMRCO-UHFFFAOYSA-N
MW332.39 g/mol
LogP5.05
Rot. Bonds5

About ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate

ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate (PubChem CID 156728230) has the molecular formula C20H22F2O2 and a molecular weight of 332.39 g/mol. Its IUPAC name is ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate
PubChem CID156728230
Molecular FormulaC20H22F2O2
Molecular Weight332.39 g/mol
Exact Mass332.16
IUPAC Nameethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate
SMILESCCOC(=O)CCc1c(F)c(C)cc(-c2c(C)cccc2C)c1F
InChIInChI=1S/C20H22F2O2/c1-5-24-17(23)10-9-15-19(21)14(4)11-16(20(15)22)18-12(2)7-6-8-13(18)3/h6-8,11H,5,9-10H2,1-4H3
InChIKeyAUOJDYTVRQMRCO-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate
CID 167131143
ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine
CID 156728416
cesium;carbanide;ethyl 3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;4-methyl-2-(2-oxo-1-pyridinyl)pentanamide
CID 156728495
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 156728397
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
CID 168984502
ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate
CID 175949999

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate (CID 156728230) is ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate is CCOC(=O)CCc1c(F)c(C)cc(-c2c(C)cccc2C)c1F.
What is the InChIKey of ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate?
The InChIKey is AUOJDYTVRQMRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O2/c1-5-24-17(23)10-9-15-19(21)14(4)11-16(20(15)22)18-12(2)7-6-8-13(18)3/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate?
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate has a molecular weight of 332.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate is sourced from PubChem (CID 156728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).