ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate

C10H7Cl3O3 — CID 105349729

IUPACethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
SMILESCCOC(=O)C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3O3/c1-2-16-10(15)9(14)8-6(12)3-5(11)4-7(8)13/h3-4H,2H2,1H3
InChIKeyONEOIBDVYLOIQO-UHFFFAOYSA-N
MW281.52 g/mol
LogP3.39
Rot. Bonds3

About ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate

ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate (PubChem CID 105349729) has the molecular formula C10H7Cl3O3 and a molecular weight of 281.52 g/mol. Its IUPAC name is ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
PubChem CID105349729
Molecular FormulaC10H7Cl3O3
Molecular Weight281.52 g/mol
Exact Mass279.95
IUPAC Nameethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
SMILESCCOC(=O)C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3O3/c1-2-16-10(15)9(14)8-6(12)3-5(11)4-7(8)13/h3-4H,2H2,1H3
InChIKeyONEOIBDVYLOIQO-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
CID 117400263
ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate
CID 117484389
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
CID 19990414
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate?
The IUPAC name of ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate (CID 105349729) is ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate is CCOC(=O)C(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate?
The InChIKey is ONEOIBDVYLOIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3O3/c1-2-16-10(15)9(14)8-6(12)3-5(11)4-7(8)13/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate?
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate has a molecular weight of 281.52 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate is sourced from PubChem (CID 105349729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).