ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate

C12H13FO6 — CID 117433104

IUPACethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(OC)c(F)c1O
InChIInChI=1S/C12H13FO6/c1-4-19-12(16)10(15)6-5-7(17-2)11(18-3)8(13)9(6)14/h5,14H,4H2,1-3H3
InChIKeyQNBUSTDMPIQIHW-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.29
Rot. Bonds5

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

ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate (PubChem CID 117433104) has the molecular formula C12H13FO6 and a molecular weight of 272.23 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
PubChem CID117433104
Molecular FormulaC12H13FO6
Molecular Weight272.23 g/mol
Exact Mass272.07
IUPAC Nameethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(OC)c(F)c1O
InChIInChI=1S/C12H13FO6/c1-4-19-12(16)10(15)6-5-7(17-2)11(18-3)8(13)9(6)14/h5,14H,4H2,1-3H3
InChIKeyQNBUSTDMPIQIHW-UHFFFAOYSA-N
XLogP1.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
CID 117419486
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate
CID 117404166
ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117375278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate (CID 117433104) is ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(OC)c(OC)c(F)c1O.
What is the InChIKey of ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate?
The InChIKey is QNBUSTDMPIQIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO6/c1-4-19-12(16)10(15)6-5-7(17-2)11(18-3)8(13)9(6)14/h5,14H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate?
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate has a molecular weight of 272.23 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117433104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).