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

C11H8FNO4 — CID 117345994

IUPACethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(O)c(C#N)c1
InChIInChI=1S/C11H8FNO4/c1-2-17-11(16)10(15)6-3-7(5-13)9(14)8(12)4-6/h3-4,14H,2H2,1H3
InChIKeyJCOVDHCRVXJXHC-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.15
Rot. Bonds3

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

ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate (PubChem CID 117345994) has the molecular formula C11H8FNO4 and a molecular weight of 237.19 g/mol. Its IUPAC name is ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
PubChem CID117345994
Molecular FormulaC11H8FNO4
Molecular Weight237.19 g/mol
Exact Mass237.04
IUPAC Nameethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(O)c(C#N)c1
InChIInChI=1S/C11H8FNO4/c1-2-17-11(16)10(15)6-3-7(5-13)9(14)8(12)4-6/h3-4,14H,2H2,1H3
InChIKeyJCOVDHCRVXJXHC-UHFFFAOYSA-N
XLogP1.15
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.15
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-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673
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-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
CID 169035978
ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate
CID 117412158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate (CID 117345994) is ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c(O)c(C#N)c1.
What is the InChIKey of ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate?
The InChIKey is JCOVDHCRVXJXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO4/c1-2-17-11(16)10(15)6-3-7(5-13)9(14)8(12)4-6/h3-4,14H,2H2,1H3.
What are the key properties of ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate?
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate has a molecular weight of 237.19 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117345994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).