2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene

C20H25ClO2 — CID 139439809

IUPAC2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene
SMILESCC(C)(C)c1ccc(OOc2cccc(Cl)c2C(C)(C)C)cc1
InChIInChI=1S/C20H25ClO2/c1-19(2,3)14-10-12-15(13-11-14)22-23-17-9-7-8-16(21)18(17)20(4,5)6/h7-13H,1-6H3
InChIKeyXPXLGWMCTUBXBM-UHFFFAOYSA-N
MW332.87 g/mol
LogP6.31
Rot. Bonds3

About 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene

2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene (PubChem CID 139439809) has the molecular formula C20H25ClO2 and a molecular weight of 332.87 g/mol. Its IUPAC name is 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene.

Molecular Properties

Compound Name2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene
PubChem CID139439809
Molecular FormulaC20H25ClO2
Molecular Weight332.87 g/mol
Exact Mass332.15
IUPAC Name2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene
SMILESCC(C)(C)c1ccc(OOc2cccc(Cl)c2C(C)(C)C)cc1
InChIInChI=1S/C20H25ClO2/c1-19(2,3)14-10-12-15(13-11-14)22-23-17-9-7-8-16(21)18(17)20(4,5)6/h7-13H,1-6H3
InChIKeyXPXLGWMCTUBXBM-UHFFFAOYSA-N
XLogP6.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.87
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene?
The IUPAC name of 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene (CID 139439809) is 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene.
What is the SMILES notation for 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene?
The canonical SMILES for 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene is CC(C)(C)c1ccc(OOc2cccc(Cl)c2C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene?
The InChIKey is XPXLGWMCTUBXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO2/c1-19(2,3)14-10-12-15(13-11-14)22-23-17-9-7-8-16(21)18(17)20(4,5)6/h7-13H,1-6H3.
What are the key properties of 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene?
2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene has a molecular weight of 332.87 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4-tert-butylphenyl)peroxy-3-chlorobenzene is sourced from PubChem (CID 139439809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).