diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate

C19H23ClO6 — CID 3020141

IUPACdiethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate
SMILESCCOC(=O)C(C(C)=O)C(c1ccc(Cl)cc1)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C19H23ClO6/c1-5-25-18(23)15(11(3)21)17(13-7-9-14(20)10-8-13)16(12(4)22)19(24)26-6-2/h7-10,15-17H,5-6H2,1-4H3
InChIKeyDNQLYCOOQIWASI-UHFFFAOYSA-N
MW382.84 g/mol
LogP2.96
Rot. Bonds9

About diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate

diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate (PubChem CID 3020141) has the molecular formula C19H23ClO6 and a molecular weight of 382.84 g/mol. Its IUPAC name is diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate
PubChem CID3020141
Molecular FormulaC19H23ClO6
Molecular Weight382.84 g/mol
Exact Mass382.12
IUPAC Namediethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate
SMILESCCOC(=O)C(C(C)=O)C(c1ccc(Cl)cc1)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C19H23ClO6/c1-5-25-18(23)15(11(3)21)17(13-7-9-14(20)10-8-13)16(12(4)22)19(24)26-6-2/h7-10,15-17H,5-6H2,1-4H3
InChIKeyDNQLYCOOQIWASI-UHFFFAOYSA-N
XLogP2.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 52.96
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

Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 15342868
5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 19086102
Ethyl 2-(4-chlorobenzyl)acetoacetate
CID 2757404
ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
CID 5345688
3-(4-Chloro-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449986
diethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322675
dipropyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322698
methyl 5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-carboxylate
CID 44322730
Methyl alpha-acetyl-2-chlorobenzenepropanoate
CID 2757410
1,3-Dimethyl 2-(4-chlorophenyl)propanedioate
CID 2785147
Methyl 1-[(4-chlorophenyl)methyl]-3-methyl-2-oxocyclopentane-1-carboxylate
CID 11482916

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate?
The IUPAC name of diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate (CID 3020141) is diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate.
What is the SMILES notation for diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate?
The canonical SMILES for diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate is CCOC(=O)C(C(C)=O)C(c1ccc(Cl)cc1)C(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate?
The InChIKey is DNQLYCOOQIWASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO6/c1-5-25-18(23)15(11(3)21)17(13-7-9-14(20)10-8-13)16(12(4)22)19(24)26-6-2/h7-10,15-17H,5-6H2,1-4H3.
What are the key properties of diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate?
diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate has a molecular weight of 382.84 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate is sourced from PubChem (CID 3020141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).