ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate

C11H10ClFO4 — CID 117405923

IUPACethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)cc(Cl)c1OC
InChIInChI=1S/C11H10ClFO4/c1-3-17-11(15)9(14)7-4-6(13)5-8(12)10(7)16-2/h4-5H,3H2,1-2H3
InChIKeyAWINCKXYKQONJF-UHFFFAOYSA-N
MW260.65 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate

ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate (PubChem CID 117405923) has the molecular formula C11H10ClFO4 and a molecular weight of 260.65 g/mol. Its IUPAC name is ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
PubChem CID117405923
Molecular FormulaC11H10ClFO4
Molecular Weight260.65 g/mol
Exact Mass260.03
IUPAC Nameethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)cc(Cl)c1OC
InChIInChI=1S/C11H10ClFO4/c1-3-17-11(15)9(14)7-4-6(13)5-8(12)10(7)16-2/h4-5H,3H2,1-2H3
InChIKeyAWINCKXYKQONJF-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.65
LogP ≤ 52.23
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

ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
CID 117337071
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
2-chloro-1-(3-chloro-5-fluoro-2-methoxyphenyl)ethanone
CID 171007194
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
CID 83078471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate (CID 117405923) is ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)cc(Cl)c1OC.
What is the InChIKey of ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate?
The InChIKey is AWINCKXYKQONJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO4/c1-3-17-11(15)9(14)7-4-6(13)5-8(12)10(7)16-2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate?
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate has a molecular weight of 260.65 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117405923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).