[2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate

C14H9Cl3O3 — CID 87699864

IUPAC[2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccccc1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3O3/c1-8(18)19-20-14-5-3-2-4-9(14)10-6-12(16)13(17)7-11(10)15/h2-7H,1H3
InChIKeyDZMYGHSGVZTLFE-UHFFFAOYSA-N
MW331.58 g/mol
LogP5.17
Rot. Bonds3

About [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate

[2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate (PubChem CID 87699864) has the molecular formula C14H9Cl3O3 and a molecular weight of 331.58 g/mol. Its IUPAC name is [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate
PubChem CID87699864
Molecular FormulaC14H9Cl3O3
Molecular Weight331.58 g/mol
Exact Mass329.96
IUPAC Name[2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccccc1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3O3/c1-8(18)19-20-14-5-3-2-4-9(14)10-6-12(16)13(17)7-11(10)15/h2-7H,1H3
InChIKeyDZMYGHSGVZTLFE-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate?
The IUPAC name of [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate (CID 87699864) is [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate.
What is the SMILES notation for [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate?
The canonical SMILES for [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate is CC(=O)OOc1ccccc1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate?
The InChIKey is DZMYGHSGVZTLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O3/c1-8(18)19-20-14-5-3-2-4-9(14)10-6-12(16)13(17)7-11(10)15/h2-7H,1H3.
What are the key properties of [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate?
[2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate has a molecular weight of 331.58 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate is sourced from PubChem (CID 87699864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).