dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate

C21H18Cl2O6 — CID 101192574

IUPACdimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1)(CC(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C21H18Cl2O6/c1-28-19(26)21(20(27)29-2,11-17(24)13-3-7-15(22)8-4-13)12-18(25)14-5-9-16(23)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyKAINKLQFVSJOLK-UHFFFAOYSA-N
MW437.28 g/mol
LogP4.17
Rot. Bonds8

About dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate

dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate (PubChem CID 101192574) has the molecular formula C21H18Cl2O6 and a molecular weight of 437.28 g/mol. Its IUPAC name is dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate
PubChem CID101192574
Molecular FormulaC21H18Cl2O6
Molecular Weight437.28 g/mol
Exact Mass436.05
IUPAC Namedimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1)(CC(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C21H18Cl2O6/c1-28-19(26)21(20(27)29-2,11-17(24)13-3-7-15(22)8-4-13)12-18(25)14-5-9-16(23)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyKAINKLQFVSJOLK-UHFFFAOYSA-N
XLogP4.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
CID 10601804
1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one
CID 11076394
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 87608045
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate
CID 87635193

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate (CID 101192574) is dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate is COC(=O)C(CC(=O)c1ccc(Cl)cc1)(CC(=O)c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate?
The InChIKey is KAINKLQFVSJOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O6/c1-28-19(26)21(20(27)29-2,11-17(24)13-3-7-15(22)8-4-13)12-18(25)14-5-9-16(23)10-6-14/h3-10H,11-12H2,1-2H3.
What are the key properties of dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate?
dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate has a molecular weight of 437.28 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 101192574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).