ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate

C10H8ClFO4 — CID 117369049

IUPACethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(O)c(Cl)c1
InChIInChI=1S/C10H8ClFO4/c1-2-16-10(15)8(13)5-3-6(11)9(14)7(12)4-5/h3-4,14H,2H2,1H3
InChIKeyYBSXXOHVMYUKMP-UHFFFAOYSA-N
MW246.62 g/mol
LogP1.93
Rot. Bonds3

About ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate

ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate (PubChem CID 117369049) has the molecular formula C10H8ClFO4 and a molecular weight of 246.62 g/mol. Its IUPAC name is ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
PubChem CID117369049
Molecular FormulaC10H8ClFO4
Molecular Weight246.62 g/mol
Exact Mass246.01
IUPAC Nameethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(O)c(Cl)c1
InChIInChI=1S/C10H8ClFO4/c1-2-16-10(15)8(13)5-3-6(11)9(14)7(12)4-5/h3-4,14H,2H2,1H3
InChIKeyYBSXXOHVMYUKMP-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 51.93
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-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
CID 117388275
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117466588
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117374774
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate (CID 117369049) is ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c(O)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate?
The InChIKey is YBSXXOHVMYUKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO4/c1-2-16-10(15)8(13)5-3-6(11)9(14)7(12)4-5/h3-4,14H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate?
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate has a molecular weight of 246.62 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117369049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).