(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate

C16H11Cl3O3 — CID 101263955

IUPAC(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
SMILESO=C(c1ccccc1)C(OC(=O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H11Cl3O3/c17-16(18,19)15(21)22-14(12-9-5-2-6-10-12)13(20)11-7-3-1-4-8-11/h1-10,14H
InChIKeyPMTZLQGGFZSUDH-UHFFFAOYSA-N
MW357.62 g/mol
LogP4.52
Rot. Bonds4

About (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate

(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate (PubChem CID 101263955) has the molecular formula C16H11Cl3O3 and a molecular weight of 357.62 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
PubChem CID101263955
Molecular FormulaC16H11Cl3O3
Molecular Weight357.62 g/mol
Exact Mass355.98
IUPAC Name(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
SMILESO=C(c1ccccc1)C(OC(=O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H11Cl3O3/c17-16(18,19)15(21)22-14(12-9-5-2-6-10-12)13(20)11-7-3-1-4-8-11/h1-10,14H
InChIKeyPMTZLQGGFZSUDH-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.62
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-1,2-diphenylethyl) 2,2-diphenylacetate
CID 2935756
bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate
CID 19854989
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate
CID 10993786
[(1S)-2-oxo-1,2-diphenylethyl] thiophene-2-carboxylate
CID 849635
2-(2-chloroethoxy)-1,2-diphenylethanone
CID 12628444
(2R)-1,2-diphenyl-2-prop-2-enoxyethanone
CID 10912011
(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
CID 4159962
[(1R)-2-oxo-1,2-diphenylethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2386563
(2-oxo-1,2-diphenylethyl) but-3-enoate
CID 175286629
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate (CID 101263955) is (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate is O=C(c1ccccc1)C(OC(=O)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate?
The InChIKey is PMTZLQGGFZSUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3O3/c17-16(18,19)15(21)22-14(12-9-5-2-6-10-12)13(20)11-7-3-1-4-8-11/h1-10,14H.
What are the key properties of (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate?
(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate has a molecular weight of 357.62 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate is sourced from PubChem (CID 101263955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).