ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate

C11H10F2O5 — CID 117404166

IUPACethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(O)c(F)cc(F)c1OC
InChIInChI=1S/C11H10F2O5/c1-3-18-11(16)9(15)7-8(14)5(12)4-6(13)10(7)17-2/h4,14H,3H2,1-2H3
InChIKeyWMTBGLGIFKDXEM-UHFFFAOYSA-N
MW260.19 g/mol
LogP1.42
Rot. Bonds4

About ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate

ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate (PubChem CID 117404166) has the molecular formula C11H10F2O5 and a molecular weight of 260.19 g/mol. Its IUPAC name is ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate
PubChem CID117404166
Molecular FormulaC11H10F2O5
Molecular Weight260.19 g/mol
Exact Mass260.05
IUPAC Nameethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(O)c(F)cc(F)c1OC
InChIInChI=1S/C11H10F2O5/c1-3-18-11(16)9(15)7-8(14)5(12)4-6(13)10(7)17-2/h4,14H,3H2,1-2H3
InChIKeyWMTBGLGIFKDXEM-UHFFFAOYSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-2-(2,3,5-trifluoro-6-methoxyphenyl)acetate
CID 117409582
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
ethyl 2,3,5-trifluoro-6-hydroxybenzoate
CID 131479608
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate (CID 117404166) is ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(O)c(F)cc(F)c1OC.
What is the InChIKey of ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate?
The InChIKey is WMTBGLGIFKDXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O5/c1-3-18-11(16)9(15)7-8(14)5(12)4-6(13)10(7)17-2/h4,14H,3H2,1-2H3.
What are the key properties of ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate?
ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate has a molecular weight of 260.19 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117404166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).