dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate

C21H18Cl2O6 — CID 24881926

IUPACdimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O6/c1-28-20(26)18(21(27)29-2)16(19(25)13-5-9-15(23)10-6-13)11-17(24)12-3-7-14(22)8-4-12/h3-10,16,18H,11H2,1-2H3
InChIKeyZODKGCCWEBEOLT-UHFFFAOYSA-N
MW437.28 g/mol
LogP4.03
Rot. Bonds8

About dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate

dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate (PubChem CID 24881926) has the molecular formula C21H18Cl2O6 and a molecular weight of 437.28 g/mol. Its IUPAC name is dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
PubChem CID24881926
Molecular FormulaC21H18Cl2O6
Molecular Weight437.28 g/mol
Exact Mass436.05
IUPAC Namedimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O6/c1-28-20(26)18(21(27)29-2)16(19(25)13-5-9-15(23)10-6-13)11-17(24)12-3-7-14(22)8-4-12/h3-10,16,18H,11H2,1-2H3
InChIKeyZODKGCCWEBEOLT-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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

trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
CID 122393835
dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate
CID 122393832
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
CID 26526131
dimethyl 2-[1-(4-chlorophenyl)-3-[4-(methoxymethoxy)phenyl]-3-oxopropyl]propanedioate
CID 66760462
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate
CID 44614628
methyl 2-(4-chlorobenzoyl)-4-oxohexanoate
CID 11219801
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
CID 44614627
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate
CID 122218516
methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate
CID 3468633

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate (CID 24881926) is dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate is COC(=O)C(C(=O)OC)C(CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate?
The InChIKey is ZODKGCCWEBEOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O6/c1-28-20(26)18(21(27)29-2)16(19(25)13-5-9-15(23)10-6-13)11-17(24)12-3-7-14(22)8-4-12/h3-10,16,18H,11H2,1-2H3.
What are the key properties of dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate?
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate has a molecular weight of 437.28 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate is sourced from PubChem (CID 24881926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).