ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate

C12H12ClFO4 — CID 117439111

IUPACethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)cc(COC)c1F
InChIInChI=1S/C12H12ClFO4/c1-3-18-12(16)11(15)9-5-8(13)4-7(6-17-2)10(9)14/h4-5H,3,6H2,1-2H3
InChIKeyRHCYJGPLAAIHNC-UHFFFAOYSA-N
MW274.68 g/mol
LogP2.37
Rot. Bonds5

About ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate

ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate (PubChem CID 117439111) has the molecular formula C12H12ClFO4 and a molecular weight of 274.68 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate
PubChem CID117439111
Molecular FormulaC12H12ClFO4
Molecular Weight274.68 g/mol
Exact Mass274.04
IUPAC Nameethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)cc(COC)c1F
InChIInChI=1S/C12H12ClFO4/c1-3-18-12(16)11(15)9-5-8(13)4-7(6-17-2)10(9)14/h4-5H,3,6H2,1-2H3
InChIKeyRHCYJGPLAAIHNC-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 52.37
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

3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one
CID 117366578
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate
CID 117383431
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-[4-chloro-2-(methoxymethyl)phenyl]acetate
CID 156502828
ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate
CID 117429556
ethyl 2-(5-chloro-2-fluoro-3-methylphenyl)acetate
CID 171028434
ethyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228349

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate (CID 117439111) is ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(Cl)cc(COC)c1F.
What is the InChIKey of ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate?
The InChIKey is RHCYJGPLAAIHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO4/c1-3-18-12(16)11(15)9-5-8(13)4-7(6-17-2)10(9)14/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate?
ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate has a molecular weight of 274.68 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117439111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).