diethyl 2-(2,4-dichlorobenzoyl)pentanedioate

C16H18Cl2O5 — CID 10473716

IUPACdiethyl 2-(2,4-dichlorobenzoyl)pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2O5/c1-3-22-14(19)8-7-12(16(21)23-4-2)15(20)11-6-5-10(17)9-13(11)18/h5-6,9,12H,3-4,7-8H2,1-2H3
InChIKeyUWTABGQUVLGZCC-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.70
Rot. Bonds8

About diethyl 2-(2,4-dichlorobenzoyl)pentanedioate

diethyl 2-(2,4-dichlorobenzoyl)pentanedioate (PubChem CID 10473716) has the molecular formula C16H18Cl2O5 and a molecular weight of 361.22 g/mol. Its IUPAC name is diethyl 2-(2,4-dichlorobenzoyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-(2,4-dichlorobenzoyl)pentanedioate
PubChem CID10473716
Molecular FormulaC16H18Cl2O5
Molecular Weight361.22 g/mol
Exact Mass360.05
IUPAC Namediethyl 2-(2,4-dichlorobenzoyl)pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2O5/c1-3-22-14(19)8-7-12(16(21)23-4-2)15(20)11-6-5-10(17)9-13(11)18/h5-6,9,12H,3-4,7-8H2,1-2H3
InChIKeyUWTABGQUVLGZCC-UHFFFAOYSA-N
XLogP3.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
CID 114887658
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43801775
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate
CID 18981976
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
CID 24727649

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,4-dichlorobenzoyl)pentanedioate?
The IUPAC name of diethyl 2-(2,4-dichlorobenzoyl)pentanedioate (CID 10473716) is diethyl 2-(2,4-dichlorobenzoyl)pentanedioate.
What is the SMILES notation for diethyl 2-(2,4-dichlorobenzoyl)pentanedioate?
The canonical SMILES for diethyl 2-(2,4-dichlorobenzoyl)pentanedioate is CCOC(=O)CCC(C(=O)OCC)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of diethyl 2-(2,4-dichlorobenzoyl)pentanedioate?
The InChIKey is UWTABGQUVLGZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O5/c1-3-22-14(19)8-7-12(16(21)23-4-2)15(20)11-6-5-10(17)9-13(11)18/h5-6,9,12H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2-(2,4-dichlorobenzoyl)pentanedioate?
diethyl 2-(2,4-dichlorobenzoyl)pentanedioate has a molecular weight of 361.22 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,4-dichlorobenzoyl)pentanedioate is sourced from PubChem (CID 10473716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).