ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate

C11H10F2O3 — CID 21200441

IUPACethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc(F)cc1F
InChIInChI=1S/C11H10F2O3/c1-2-16-11(15)9(6-14)8-4-3-7(12)5-10(8)13/h3-6,9H,2H2,1H3
InChIKeyODDSRLSIJWIJCI-UHFFFAOYSA-N
MW228.19 g/mol
LogP1.81
Rot. Bonds4

About ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate

ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate (PubChem CID 21200441) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
PubChem CID21200441
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc(F)cc1F
InChIInChI=1S/C11H10F2O3/c1-2-16-11(15)9(6-14)8-4-3-7(12)5-10(8)13/h3-6,9H,2H2,1H3
InChIKeyODDSRLSIJWIJCI-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 168860146
ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate
CID 66205926
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
2-(2,4-difluorophenyl)butanal
CID 83828727
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
ethyl 3-(2,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299005
diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
CID 174468628
ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
CID 143519036
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate (CID 21200441) is ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate is CCOC(=O)C(C=O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate?
The InChIKey is ODDSRLSIJWIJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-2-16-11(15)9(6-14)8-4-3-7(12)5-10(8)13/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate?
ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate has a molecular weight of 228.19 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 21200441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).