ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate

C12H12F2O4 — CID 117398673

IUPACethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(COC)c(F)c1
InChIInChI=1S/C12H12F2O4/c1-3-18-12(16)11(15)7-4-9(13)8(6-17-2)10(14)5-7/h4-5H,3,6H2,1-2H3
InChIKeyGOZQPTIQFCSJHC-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.86
Rot. Bonds5

About ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate

ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate (PubChem CID 117398673) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
PubChem CID117398673
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Nameethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(COC)c(F)c1
InChIInChI=1S/C12H12F2O4/c1-3-18-12(16)11(15)7-4-9(13)8(6-17-2)10(14)5-7/h4-5H,3,6H2,1-2H3
InChIKeyGOZQPTIQFCSJHC-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate (CID 117398673) is ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c(COC)c(F)c1.
What is the InChIKey of ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate?
The InChIKey is GOZQPTIQFCSJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-3-18-12(16)11(15)7-4-9(13)8(6-17-2)10(14)5-7/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate?
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate has a molecular weight of 258.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117398673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).