(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione

C18H12Cl2O8 — CID 161141963

IUPAC(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione
SMILESO=C(OOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C1CCC(=O)OO1
InChIInChI=1S/C14H8Cl2O4.C4H4O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10;5-3-1-2-4(6)8-7-3/h1-8H;1-2H2
InChIKeyUNOGQQKVKAOZHB-UHFFFAOYSA-N
MW427.19 g/mol
LogP3.70
Rot. Bonds2

About (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione

(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione (PubChem CID 161141963) has the molecular formula C18H12Cl2O8 and a molecular weight of 427.19 g/mol. Its IUPAC name is (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione.

Molecular Properties

Compound Name(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione
PubChem CID161141963
Molecular FormulaC18H12Cl2O8
Molecular Weight427.19 g/mol
Exact Mass425.99
IUPAC Name(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione
SMILESO=C(OOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C1CCC(=O)OO1
InChIInChI=1S/C14H8Cl2O4.C4H4O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10;5-3-1-2-4(6)8-7-3/h1-8H;1-2H2
InChIKeyUNOGQQKVKAOZHB-UHFFFAOYSA-N
XLogP3.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
chloro 4-chlorobenzoate
CID 67325757
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
[[6-[(4-chlorobenzoyl)oxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-chlorobenzoate
CID 123482367
[(3S)-2-oxooxolan-3-yl] 4-chlorobenzoate
CID 2380151
5-(4-chlorobenzoyl)oxolan-2-one
CID 10263058
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
dimethylamino 4-chlorobenzoate
CID 134848983
[bis[(4-chlorobenzoyl)oxy]methoxy-(4-chlorobenzoyl)oxymethyl] 4-chlorobenzoate
CID 146494079
cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146198441

Frequently Asked Questions

What is the IUPAC name of (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione?
The IUPAC name of (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione (CID 161141963) is (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione.
What is the SMILES notation for (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione?
The canonical SMILES for (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione is O=C(OOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C1CCC(=O)OO1.
What is the InChIKey of (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione?
The InChIKey is UNOGQQKVKAOZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O4.C4H4O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10;5-3-1-2-4(6)8-7-3/h1-8H;1-2H2.
What are the key properties of (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione?
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione has a molecular weight of 427.19 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate;dioxane-3,6-dione is sourced from PubChem (CID 161141963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).