ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate

C11H11FO4 — CID 117324826

IUPACethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(O)cc1F
InChIInChI=1S/C11H11FO4/c1-3-16-11(15)10(14)7-4-6(2)9(13)5-8(7)12/h4-5,13H,3H2,1-2H3
InChIKeyPOVXTSZFTWHTHL-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.59
Rot. Bonds3

About ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate

ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate (PubChem CID 117324826) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
PubChem CID117324826
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Nameethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(O)cc1F
InChIInChI=1S/C11H11FO4/c1-3-16-11(15)10(14)7-4-6(2)9(13)5-8(7)12/h4-5,13H,3H2,1-2H3
InChIKeyPOVXTSZFTWHTHL-UHFFFAOYSA-N
XLogP1.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
CID 117358575
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid
CID 117388254
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339
ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate
CID 117404212
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate (CID 117324826) is ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)c(O)cc1F.
What is the InChIKey of ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate?
The InChIKey is POVXTSZFTWHTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-3-16-11(15)10(14)7-4-6(2)9(13)5-8(7)12/h4-5,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate?
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate has a molecular weight of 226.20 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 117324826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).