4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole

C23H23O3P — CID 134939581

IUPAC4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole
SMILESCC(C)(C)c1cc(P(=O)(c2ccccc2)c2ccccc2)cc2c1OCO2
InChIInChI=1S/C23H23O3P/c1-23(2,3)20-14-19(15-21-22(20)26-16-25-21)27(24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3
InChIKeyGMANUBFLDMUWFV-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.35
Rot. Bonds3

About 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole

4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole (PubChem CID 134939581) has the molecular formula C23H23O3P and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole.

Molecular Properties

Compound Name4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole
PubChem CID134939581
Molecular FormulaC23H23O3P
Molecular Weight378.41 g/mol
Exact Mass378.14
IUPAC Name4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole
SMILESCC(C)(C)c1cc(P(=O)(c2ccccc2)c2ccccc2)cc2c1OCO2
InChIInChI=1S/C23H23O3P/c1-23(2,3)20-14-19(15-21-22(20)26-16-25-21)27(24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3
InChIKeyGMANUBFLDMUWFV-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole?
The IUPAC name of 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole (CID 134939581) is 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole.
What is the SMILES notation for 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole?
The canonical SMILES for 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole is CC(C)(C)c1cc(P(=O)(c2ccccc2)c2ccccc2)cc2c1OCO2.
What is the InChIKey of 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole?
The InChIKey is GMANUBFLDMUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O3P/c1-23(2,3)20-14-19(15-21-22(20)26-16-25-21)27(24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3.
What are the key properties of 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole?
4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole has a molecular weight of 378.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole is sourced from PubChem (CID 134939581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).