ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate

C13H16F2O4 — CID 59419836

IUPACethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1cc(F)c(O)c(F)c1)OCC
InChIInChI=1S/C13H16F2O4/c1-3-18-11(13(17)19-4-2)7-8-5-9(14)12(16)10(15)6-8/h5-6,11,16H,3-4,7H2,1-2H3
InChIKeyISKVUDHJGALAON-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.18
Rot. Bonds6

About ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate

ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate (PubChem CID 59419836) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate
PubChem CID59419836
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Nameethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1cc(F)c(O)c(F)c1)OCC
InChIInChI=1S/C13H16F2O4/c1-3-18-11(13(17)19-4-2)7-8-5-9(14)12(16)10(15)6-8/h5-6,11,16H,3-4,7H2,1-2H3
InChIKeyISKVUDHJGALAON-UHFFFAOYSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
CID 59419852
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
ethyl 2-ethoxy-3-(5-ethoxy-2-fluoro-4-hydroxyphenyl)propanoate
CID 68617763
propyl 2-ethoxy-3-(4-methylphenyl)propanoate
CID 142845050
propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate
CID 11025971
3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
CID 133237900
ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate
CID 59639980
3-ethoxy-4-(4-hydroxy-3,5-dimethoxyphenyl)butan-2-one
CID 140767261
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117374774

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate?
The IUPAC name of ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate (CID 59419836) is ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate is CCOC(=O)C(Cc1cc(F)c(O)c(F)c1)OCC.
What is the InChIKey of ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate?
The InChIKey is ISKVUDHJGALAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-3-18-11(13(17)19-4-2)7-8-5-9(14)12(16)10(15)6-8/h5-6,11,16H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate?
ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate has a molecular weight of 274.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate is sourced from PubChem (CID 59419836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).