3,4-bis(4-chlorobenzoyl)hexane-2,5-dione

C20H16Cl2O4 — CID 46243237

IUPAC3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
SMILESCC(=O)C(C(=O)c1ccc(Cl)cc1)C(C(C)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2O4/c1-11(23)17(19(25)13-3-7-15(21)8-4-13)18(12(2)24)20(26)14-5-9-16(22)10-6-14/h3-10,17-18H,1-2H3
InChIKeyOKABSSAPLFDKPT-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.47
Rot. Bonds7

About 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione

3,4-bis(4-chlorobenzoyl)hexane-2,5-dione (PubChem CID 46243237) has the molecular formula C20H16Cl2O4 and a molecular weight of 391.25 g/mol. Its IUPAC name is 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione.

Molecular Properties

Compound Name3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
PubChem CID46243237
Molecular FormulaC20H16Cl2O4
Molecular Weight391.25 g/mol
Exact Mass390.04
IUPAC Name3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
SMILESCC(=O)C(C(=O)c1ccc(Cl)cc1)C(C(C)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2O4/c1-11(23)17(19(25)13-3-7-15(21)8-4-13)18(12(2)24)20(26)14-5-9-16(22)10-6-14/h3-10,17-18H,1-2H3
InChIKeyOKABSSAPLFDKPT-UHFFFAOYSA-N
XLogP4.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione
CID 86053587
methyl 3-(4-chlorobenzoyl)-2-(cyanomethyl)-4-oxopentanoate
CID 122218516
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461
3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione
CID 138961605
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
CID 11557749
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
(2R)-2-chloro-1-(4-chlorophenyl)-2-fluoroethanone
CID 93494356
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone
CID 174917583
[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
CID 7393173
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione?
The IUPAC name of 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione (CID 46243237) is 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione.
What is the SMILES notation for 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione?
The canonical SMILES for 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione is CC(=O)C(C(=O)c1ccc(Cl)cc1)C(C(C)=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione?
The InChIKey is OKABSSAPLFDKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O4/c1-11(23)17(19(25)13-3-7-15(21)8-4-13)18(12(2)24)20(26)14-5-9-16(22)10-6-14/h3-10,17-18H,1-2H3.
What are the key properties of 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione?
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione has a molecular weight of 391.25 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorobenzoyl)hexane-2,5-dione is sourced from PubChem (CID 46243237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).