ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate

C12H12F2O4 — CID 91656339

IUPACethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)cc(F)c1OCC
InChIInChI=1S/C12H12F2O4/c1-3-17-11-8(5-7(13)6-9(11)14)10(15)12(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyCBACWYUSYPTJFR-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.11
Rot. Bonds5

About ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate

ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate (PubChem CID 91656339) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
PubChem CID91656339
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Nameethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)cc(F)c1OCC
InChIInChI=1S/C12H12F2O4/c1-3-17-11-8(5-7(13)6-9(11)14)10(15)12(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyCBACWYUSYPTJFR-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
1-(2-ethoxy-3,5-difluorophenyl)ethanone
CID 83880634
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate
CID 117471823
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
3,5-difluoro-2-pentoxybenzoyl chloride
CID 91655224
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate (CID 91656339) is ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)cc(F)c1OCC.
What is the InChIKey of ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate?
The InChIKey is CBACWYUSYPTJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-3-17-11-8(5-7(13)6-9(11)14)10(15)12(16)18-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate?
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate has a molecular weight of 258.22 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate is sourced from PubChem (CID 91656339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).