(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate

C14H8Cl2O4 — CID 7179

IUPAC(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
SMILESO=C(OOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H8Cl2O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKeyOXYKVVLTXXXVRT-UHFFFAOYSA-N
MW311.12 g/mol
LogP3.92
Rot. Bonds2

About (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate

(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate (PubChem CID 7179) has the molecular formula C14H8Cl2O4 and a molecular weight of 311.12 g/mol. Its IUPAC name is (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate.

Molecular Properties

Compound Name(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
PubChem CID7179
Molecular FormulaC14H8Cl2O4
Molecular Weight311.12 g/mol
Exact Mass309.98
IUPAC Name(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
SMILESO=C(OOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H8Cl2O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKeyOXYKVVLTXXXVRT-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;dioxane-3,6-dione
CID 161141963
chloro 4-chlorobenzoate
CID 67325757
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
dimethylamino 4-chlorobenzoate
CID 134848983
[bis[(4-chlorobenzoyl)oxy]methoxy-(4-chlorobenzoyl)oxymethyl] 4-chlorobenzoate
CID 146494079
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
4-chloro(13C)benzoic acid
CID 66995527
2-methylprop-1-enyl 4-chlorobenzoate
CID 10703694

Frequently Asked Questions

What is the IUPAC name of (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate?
The IUPAC name of (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate (CID 7179) is (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate.
What is the SMILES notation for (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate?
The canonical SMILES for (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate is O=C(OOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate?
The InChIKey is OXYKVVLTXXXVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10/h1-8H.
What are the key properties of (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate?
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate has a molecular weight of 311.12 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate is sourced from PubChem (CID 7179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).