ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate

C10H7ClF2O3 — CID 117374756

IUPACethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C10H7ClF2O3/c1-2-16-10(15)9(14)7-5(12)3-4-6(13)8(7)11/h3-4H,2H2,1H3
InChIKeyXPGWUTQCKAKNTP-UHFFFAOYSA-N
MW248.61 g/mol
LogP2.36
Rot. Bonds3

About ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate

ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate (PubChem CID 117374756) has the molecular formula C10H7ClF2O3 and a molecular weight of 248.61 g/mol. Its IUPAC name is ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
PubChem CID117374756
Molecular FormulaC10H7ClF2O3
Molecular Weight248.61 g/mol
Exact Mass248.01
IUPAC Nameethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C10H7ClF2O3/c1-2-16-10(15)9(14)7-5(12)3-4-6(13)8(7)11/h3-4H,2H2,1H3
InChIKeyXPGWUTQCKAKNTP-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.61
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate
CID 117108982
ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
CID 117400263
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-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one
CID 76951333
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate (CID 117374756) is ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(F)ccc(F)c1Cl.
What is the InChIKey of ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate?
The InChIKey is XPGWUTQCKAKNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O3/c1-2-16-10(15)9(14)7-5(12)3-4-6(13)8(7)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate?
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate has a molecular weight of 248.61 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate is sourced from PubChem (CID 117374756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).