ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate

C24H26F4O7 — CID 175954637

IUPACethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)ccc1OCC.CCOC(=O)C(F)(F)c1cc(F)ccc1OCC
InChIInChI=1S/C12H13F3O3.C12H13FO4/c1-3-17-10-6-5-8(13)7-9(10)12(14,15)11(16)18-4-2;1-3-16-10-6-5-8(13)7-9(10)11(14)12(15)17-4-2/h5-7H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3
InChIKeyFXMRFNYGQDCRBH-UHFFFAOYSA-N
MW502.46 g/mol
LogP4.85
Rot. Bonds10

About ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate

ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate (PubChem CID 175954637) has the molecular formula C24H26F4O7 and a molecular weight of 502.46 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate
PubChem CID175954637
Molecular FormulaC24H26F4O7
Molecular Weight502.46 g/mol
Exact Mass502.16
IUPAC Nameethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)ccc1OCC.CCOC(=O)C(F)(F)c1cc(F)ccc1OCC
InChIInChI=1S/C12H13F3O3.C12H13FO4/c1-3-17-10-6-5-8(13)7-9(10)12(14,15)11(16)18-4-2;1-3-16-10-6-5-8(13)7-9(10)11(14)12(15)17-4-2/h5-7H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3
InChIKeyFXMRFNYGQDCRBH-UHFFFAOYSA-N
XLogP4.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
CID 118647237
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
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2-bromo-1-(2-ethoxy-5-fluorophenyl)propan-1-one
CID 134618705
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339
ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 107923908
ethyl 2,2-difluoro-2-(2-fluoro-4-methylphenyl)acetate
CID 141413645
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one
CID 82268262
ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate
CID 117416816
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate (CID 175954637) is ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)ccc1OCC.CCOC(=O)C(F)(F)c1cc(F)ccc1OCC.
What is the InChIKey of ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate?
The InChIKey is FXMRFNYGQDCRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3.C12H13FO4/c1-3-17-10-6-5-8(13)7-9(10)12(14,15)11(16)18-4-2;1-3-16-10-6-5-8(13)7-9(10)11(14)12(15)17-4-2/h5-7H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate?
ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate has a molecular weight of 502.46 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate is sourced from PubChem (CID 175954637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).