[1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate

C19H18Cl2O3 — CID 44551031

IUPAC[1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2O3/c1-19(2,3)18(23)24-17(13-6-10-15(21)11-7-13)16(22)12-4-8-14(20)9-5-12/h4-11,17H,1-3H3
InChIKeyISAFRQVBGMGDMU-UHFFFAOYSA-N
MW365.26 g/mol
LogP5.51
Rot. Bonds4

About [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate

[1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 44551031) has the molecular formula C19H18Cl2O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID44551031
Molecular FormulaC19H18Cl2O3
Molecular Weight365.26 g/mol
Exact Mass364.06
IUPAC Name[1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2O3/c1-19(2,3)18(23)24-17(13-6-10-15(21)11-7-13)16(22)12-4-8-14(20)9-5-12/h4-11,17H,1-3H3
InChIKeyISAFRQVBGMGDMU-UHFFFAOYSA-N
XLogP5.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 4556950
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(E)-1,2-bis(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
CID 122517180
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
CID 86649875
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40579917
(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
CID 101263955
2-O-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 6-O-[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] pyridine-2,6-dicarboxylate
CID 99661934
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126189583

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate (CID 44551031) is [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is ISAFRQVBGMGDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O3/c1-19(2,3)18(23)24-17(13-6-10-15(21)11-7-13)16(22)12-4-8-14(20)9-5-12/h4-11,17H,1-3H3.
What are the key properties of [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate?
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 365.26 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 44551031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).