2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione

C25H26Cl4O3 — CID 139770202

IUPAC2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione
SMILESCC(C)(C)C(C(=O)c1ccc(Cl)cc1Cl)C(=O)C(C(=O)c1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C25H26Cl4O3/c1-24(2,3)19(21(30)15-9-7-13(26)11-17(15)28)23(32)20(25(4,5)6)22(31)16-10-8-14(27)12-18(16)29/h7-12,19-20H,1-6H3
InChIKeyWQSJJHLKGTZQCR-UHFFFAOYSA-N
MW516.29 g/mol
LogP8.26
Rot. Bonds6

About 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione

2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione (PubChem CID 139770202) has the molecular formula C25H26Cl4O3 and a molecular weight of 516.29 g/mol. Its IUPAC name is 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione.

Molecular Properties

Compound Name2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione
PubChem CID139770202
Molecular FormulaC25H26Cl4O3
Molecular Weight516.29 g/mol
Exact Mass514.06
IUPAC Name2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione
SMILESCC(C)(C)C(C(=O)c1ccc(Cl)cc1Cl)C(=O)C(C(=O)c1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C25H26Cl4O3/c1-24(2,3)19(21(30)15-9-7-13(26)11-17(15)28)23(32)20(25(4,5)6)22(31)16-10-8-14(27)12-18(16)29/h7-12,19-20H,1-6H3
InChIKeyWQSJJHLKGTZQCR-UHFFFAOYSA-N
XLogP8.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.29
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
CID 141279955
1-(2,4-dichlorophenyl)-2-(2-methylbutan-2-yloxy)propan-1-one
CID 43800592
1-(2,4-dichlorophenyl)-2-hydroxy-2-iodopropan-1-one
CID 70254435
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
CID 130136731
2-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-fluoroethanone
CID 86098425
1-(2,4-dichlorophenyl)-2-ethylsulfinylpropan-1-one
CID 64639669
1-(2,4-dichlorophenyl)-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 43799481
2-(2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63565663
2-chloro-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 81236882

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione?
The IUPAC name of 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione (CID 139770202) is 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione.
What is the SMILES notation for 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione?
The canonical SMILES for 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione is CC(C)(C)C(C(=O)c1ccc(Cl)cc1Cl)C(=O)C(C(=O)c1ccc(Cl)cc1Cl)C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione?
The InChIKey is WQSJJHLKGTZQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl4O3/c1-24(2,3)19(21(30)15-9-7-13(26)11-17(15)28)23(32)20(25(4,5)6)22(31)16-10-8-14(27)12-18(16)29/h7-12,19-20H,1-6H3.
What are the key properties of 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione?
2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione has a molecular weight of 516.29 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione is sourced from PubChem (CID 139770202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).