ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate

C12H13FO5 — CID 117393511

IUPACethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)cc(OC)c1OC
InChIInChI=1S/C12H13FO5/c1-4-18-12(15)10(14)8-5-7(13)6-9(16-2)11(8)17-3/h5-6H,4H2,1-3H3
InChIKeyNBYFHZDOSARMJM-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.59
Rot. Bonds5

About ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate

ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate (PubChem CID 117393511) has the molecular formula C12H13FO5 and a molecular weight of 256.23 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
PubChem CID117393511
Molecular FormulaC12H13FO5
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Nameethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)cc(OC)c1OC
InChIInChI=1S/C12H13FO5/c1-4-18-12(15)10(14)8-5-7(13)6-9(16-2)11(8)17-3/h5-6H,4H2,1-3H3
InChIKeyNBYFHZDOSARMJM-UHFFFAOYSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate
CID 117471823
ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
CID 171017441
ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
CID 117486921
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate (CID 117393511) is ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)cc(OC)c1OC.
What is the InChIKey of ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate?
The InChIKey is NBYFHZDOSARMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5/c1-4-18-12(15)10(14)8-5-7(13)6-9(16-2)11(8)17-3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate?
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate has a molecular weight of 256.23 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117393511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).