[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

C22H25ClO3 — CID 7209208

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCc1cc(C)c(C(=O)COC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)cc1C
InChIInChI=1S/C22H25ClO3/c1-13(2)21(17-6-8-18(23)9-7-17)22(25)26-12-20(24)19-11-15(4)14(3)10-16(19)5/h6-11,13,21H,12H2,1-5H3/t21-/m1/s1
InChIKeyKAOZEHCEBOCZIJ-OAQYLSRUSA-N
MW372.89 g/mol
LogP5.43
Rot. Bonds6

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7209208) has the molecular formula C22H25ClO3 and a molecular weight of 372.89 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7209208
Molecular FormulaC22H25ClO3
Molecular Weight372.89 g/mol
Exact Mass372.15
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCc1cc(C)c(C(=O)COC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)cc1C
InChIInChI=1S/C22H25ClO3/c1-13(2)21(17-6-8-18(23)9-7-17)22(25)26-12-20(24)19-11-15(4)14(3)10-16(19)5/h6-11,13,21H,12H2,1-5H3/t21-/m1/s1
InChIKeyKAOZEHCEBOCZIJ-OAQYLSRUSA-N
XLogP5.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.89
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209368
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133203
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209268
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 4239981
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133431
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209299
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209221
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133313
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133312
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7209208) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is Cc1cc(C)c(C(=O)COC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is KAOZEHCEBOCZIJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25ClO3/c1-13(2)21(17-6-8-18(23)9-7-17)22(25)26-12-20(24)19-11-15(4)14(3)10-16(19)5/h6-11,13,21H,12H2,1-5H3/t21-/m1/s1.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 372.89 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7209208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).