ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate

C12H14F2O5 — CID 117442001

IUPACethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(OC)cc(C(F)F)c1O
InChIInChI=1S/C12H14F2O5/c1-3-19-12(17)10(16)7-4-6(18-2)5-8(9(7)15)11(13)14/h4-5,10-11,15-16H,3H2,1-2H3
InChIKeyZHNLTVBLMMIYGZ-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.93
Rot. Bonds5

About ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate

ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate (PubChem CID 117442001) has the molecular formula C12H14F2O5 and a molecular weight of 276.24 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate
PubChem CID117442001
Molecular FormulaC12H14F2O5
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Nameethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(OC)cc(C(F)F)c1O
InChIInChI=1S/C12H14F2O5/c1-3-19-12(17)10(16)7-4-6(18-2)5-8(9(7)15)11(13)14/h4-5,10-11,15-16H,3H2,1-2H3
InChIKeyZHNLTVBLMMIYGZ-UHFFFAOYSA-N
XLogP1.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117361967
ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117492085
ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117493187
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
CID 117388370
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
ethyl 2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate
CID 117461694
ethyl 2-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117481023
2-(aminooxymethyl)-6-(difluoromethyl)-4-methoxyphenol
CID 117311735
ethyl 2-hydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736
ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117469979
ethyl 2-hydroxy-2-(1-hydroxy-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 117449891

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate (CID 117442001) is ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1cc(OC)cc(C(F)F)c1O.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate?
The InChIKey is ZHNLTVBLMMIYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5/c1-3-19-12(17)10(16)7-4-6(18-2)5-8(9(7)15)11(13)14/h4-5,10-11,15-16H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate?
ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate has a molecular weight of 276.24 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate is sourced from PubChem (CID 117442001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).