2-(4-phenacyloxyphenyl)isoindole-1,3-dione

C22H15NO4 — CID 1325000

IUPAC2-(4-phenacyloxyphenyl)isoindole-1,3-dione
SMILESO=C(COc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1
InChIInChI=1S/C22H15NO4/c24-20(15-6-2-1-3-7-15)14-27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-13H,14H2
InChIKeyBJCCGXSRJIZIST-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.75
Rot. Bonds5

About 2-(4-phenacyloxyphenyl)isoindole-1,3-dione

2-(4-phenacyloxyphenyl)isoindole-1,3-dione (PubChem CID 1325000) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(4-phenacyloxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-phenacyloxyphenyl)isoindole-1,3-dione
PubChem CID1325000
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name2-(4-phenacyloxyphenyl)isoindole-1,3-dione
SMILESO=C(COc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1
InChIInChI=1S/C22H15NO4/c24-20(15-6-2-1-3-7-15)14-27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-13H,14H2
InChIKeyBJCCGXSRJIZIST-UHFFFAOYSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenacyloxyphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-phenacyloxyphenyl)isoindole-1,3-dione (CID 1325000) is 2-(4-phenacyloxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-phenacyloxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-phenacyloxyphenyl)isoindole-1,3-dione is O=C(COc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1.
What is the InChIKey of 2-(4-phenacyloxyphenyl)isoindole-1,3-dione?
The InChIKey is BJCCGXSRJIZIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c24-20(15-6-2-1-3-7-15)14-27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-13H,14H2.
What are the key properties of 2-(4-phenacyloxyphenyl)isoindole-1,3-dione?
2-(4-phenacyloxyphenyl)isoindole-1,3-dione has a molecular weight of 357.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenacyloxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 1325000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).