ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate

C12H12ClFO3 — CID 117400263

IUPACethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(Cl)cc(C)c1F
InChIInChI=1S/C12H12ClFO3/c1-4-17-12(16)11(15)9-7(3)8(13)5-6(2)10(9)14/h5H,4H2,1-3H3
InChIKeyLCWXRZJOYASQBE-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.84
Rot. Bonds3

About ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate

ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate (PubChem CID 117400263) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
PubChem CID117400263
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Nameethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(Cl)cc(C)c1F
InChIInChI=1S/C12H12ClFO3/c1-4-17-12(16)11(15)9-7(3)8(13)5-6(2)10(9)14/h5H,4H2,1-3H3
InChIKeyLCWXRZJOYASQBE-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
CID 82552654
5-chloro-2-ethoxy-3,6-dimethylbenzamide
CID 82266739
ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate
CID 117108982
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-oxo-2-(2,3,5-trifluoro-6-methoxyphenyl)acetate
CID 117409582
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate
CID 117108928
ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate (CID 117400263) is ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)c(Cl)cc(C)c1F.
What is the InChIKey of ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate?
The InChIKey is LCWXRZJOYASQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c1-4-17-12(16)11(15)9-7(3)8(13)5-6(2)10(9)14/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate?
ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate has a molecular weight of 258.68 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 117400263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).