2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole

C24H33O3P — CID 14945673

IUPAC2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP2Oc3ccccc3O2)c(C(C)(C)C)c1
InChIInChI=1S/C24H33O3P/c1-22(2,3)16-14-17(23(4,5)6)21(18(15-16)24(7,8)9)27-28-25-19-12-10-11-13-20(19)26-28/h10-15H,1-9H3
InChIKeyPACVIAFOBHITKJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP7.66
Rot. Bonds2

About 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole

2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole (PubChem CID 14945673) has the molecular formula C24H33O3P and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole.

Molecular Properties

Compound Name2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole
PubChem CID14945673
Molecular FormulaC24H33O3P
Molecular Weight400.50 g/mol
Exact Mass400.22
IUPAC Name2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP2Oc3ccccc3O2)c(C(C)(C)C)c1
InChIInChI=1S/C24H33O3P/c1-22(2,3)16-14-17(23(4,5)6)21(18(15-16)24(7,8)9)27-28-25-19-12-10-11-13-20(19)26-28/h10-15H,1-9H3
InChIKeyPACVIAFOBHITKJ-UHFFFAOYSA-N
XLogP7.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole 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-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole?
The IUPAC name of 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole (CID 14945673) is 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole.
What is the SMILES notation for 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole?
The canonical SMILES for 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole is CC(C)(C)c1cc(C(C)(C)C)c(OP2Oc3ccccc3O2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole?
The InChIKey is PACVIAFOBHITKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O3P/c1-22(2,3)16-14-17(23(4,5)6)21(18(15-16)24(7,8)9)27-28-25-19-12-10-11-13-20(19)26-28/h10-15H,1-9H3.
What are the key properties of 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole?
2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole has a molecular weight of 400.50 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole is sourced from PubChem (CID 14945673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).