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

C12H14F2O3 — CID 59419852

IUPACethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cc(F)c(O)c(F)c1
InChIInChI=1S/C12H14F2O3/c1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8/h5-7,15H,3-4H2,1-2H3
InChIKeyREZNQKBGCOTNER-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.41
Rot. Bonds4

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

ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate (PubChem CID 59419852) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
PubChem CID59419852
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nameethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cc(F)c(O)c(F)c1
InChIInChI=1S/C12H14F2O3/c1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8/h5-7,15H,3-4H2,1-2H3
InChIKeyREZNQKBGCOTNER-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
CID 15128209
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate
CID 59419836
ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
CID 70643369
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate
CID 174831828
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate (CID 59419852) is ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate is CCOC(=O)C(C)Cc1cc(F)c(O)c(F)c1.
What is the InChIKey of ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is REZNQKBGCOTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8/h5-7,15H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate?
ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate has a molecular weight of 244.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 59419852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).