ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate

C11H11FO5 — CID 117356980

IUPACethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(O)c(OC)c1
InChIInChI=1S/C11H11FO5/c1-3-17-11(15)9(13)6-4-7(12)10(14)8(5-6)16-2/h4-5,14H,3H2,1-2H3
InChIKeyDFXQQPFSMKYKPW-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.29
Rot. Bonds4

About ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate

ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate (PubChem CID 117356980) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
PubChem CID117356980
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Nameethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(O)c(OC)c1
InChIInChI=1S/C11H11FO5/c1-3-17-11(15)9(13)6-4-7(12)10(14)8(5-6)16-2/h4-5,14H,3H2,1-2H3
InChIKeyDFXQQPFSMKYKPW-UHFFFAOYSA-N
XLogP1.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.29
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-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate
CID 117404166
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
CID 117486921
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
CID 117388275
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate (CID 117356980) is ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c(O)c(OC)c1.
What is the InChIKey of ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate?
The InChIKey is DFXQQPFSMKYKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c1-3-17-11(15)9(13)6-4-7(12)10(14)8(5-6)16-2/h4-5,14H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate?
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate has a molecular weight of 242.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117356980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).