3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one

C23H21NO3 — CID 53300688

IUPAC3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one
SMILESCC(C)(OOC1(c2ccccc2)NC(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H21NO3/c1-22(2,17-11-5-3-6-12-17)26-27-23(18-13-7-4-8-14-18)20-16-10-9-15-19(20)21(25)24-23/h3-16H,1-2H3,(H,24,25)
InChIKeyHMFZRRUCECUKJO-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.51
Rot. Bonds5

About 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one

3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one (PubChem CID 53300688) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one.

Molecular Properties

Compound Name3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one
PubChem CID53300688
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one
SMILESCC(C)(OOC1(c2ccccc2)NC(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H21NO3/c1-22(2,17-11-5-3-6-12-17)26-27-23(18-13-7-4-8-14-18)20-16-10-9-15-19(20)21(25)24-23/h3-16H,1-2H3,(H,24,25)
InChIKeyHMFZRRUCECUKJO-UHFFFAOYSA-N
XLogP4.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one?
The IUPAC name of 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one (CID 53300688) is 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one.
What is the SMILES notation for 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one?
The canonical SMILES for 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one is CC(C)(OOC1(c2ccccc2)NC(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one?
The InChIKey is HMFZRRUCECUKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-22(2,17-11-5-3-6-12-17)26-27-23(18-13-7-4-8-14-18)20-16-10-9-15-19(20)21(25)24-23/h3-16H,1-2H3,(H,24,25).
What are the key properties of 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one?
3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one has a molecular weight of 359.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(2-phenylpropan-2-ylperoxy)-2H-isoindol-1-one is sourced from PubChem (CID 53300688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).