ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate

C11H8F2O4 — CID 117356921

IUPACethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(F)cc1C=O
InChIInChI=1S/C11H8F2O4/c1-2-17-11(16)10(15)7-4-9(13)8(12)3-6(7)5-14/h3-5H,2H2,1H3
InChIKeyAJJGYHOLLRQBEH-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.52
Rot. Bonds4

About ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate

ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate (PubChem CID 117356921) has the molecular formula C11H8F2O4 and a molecular weight of 242.18 g/mol. Its IUPAC name is ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
PubChem CID117356921
Molecular FormulaC11H8F2O4
Molecular Weight242.18 g/mol
Exact Mass242.04
IUPAC Nameethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(F)cc1C=O
InChIInChI=1S/C11H8F2O4/c1-2-17-11(16)10(15)7-4-9(13)8(12)3-6(7)5-14/h3-5H,2H2,1H3
InChIKeyAJJGYHOLLRQBEH-UHFFFAOYSA-N
XLogP1.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-fluoro-2-formyl-4-methylbenzoate
CID 164891826
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 154171081
ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate
CID 117404212
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate (CID 117356921) is ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c(F)cc1C=O.
What is the InChIKey of ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate?
The InChIKey is AJJGYHOLLRQBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2O4/c1-2-17-11(16)10(15)7-4-9(13)8(12)3-6(7)5-14/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate?
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate has a molecular weight of 242.18 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate is sourced from PubChem (CID 117356921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).