4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile

C28H16N2O4 — CID 126184333

About 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile

4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile (PubChem CID 126184333) has the molecular formula C28H16N2O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
• PubChem CID: 126184333
• Molecular Formula: C28H16N2O4
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.11
• IUPAC Name: 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
• SMILES: N#Cc1ccc(Oc2cccc(N3C(=O)c4ccc(C(=O)c5ccccc5)cc4C3=O)c2)cc1
• InChI: InChI=1S/C28H16N2O4/c29-17-18-9-12-22(13-10-18)34-23-8-4-7-21(16-23)30-27(32)24-14-11-20(15-25(24)28(30)33)26(31)19-5-2-1-3-6-19/h1-16H
• InChIKey: JCGUIQFTCNHKHG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 87.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile?

The IUPAC name of 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile (CID 126184333) is 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile.

What is the SMILES notation for 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile?

The canonical SMILES for 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile is N#Cc1ccc(Oc2cccc(N3C(=O)c4ccc(C(=O)c5ccccc5)cc4C3=O)c2)cc1.

What is the InChIKey of 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile?

The InChIKey is JCGUIQFTCNHKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O4/c29-17-18-9-12-22(13-10-18)34-23-8-4-7-21(16-23)30-27(32)24-14-11-20(15-25(24)28(30)33)26(31)19-5-2-1-3-6-19/h1-16H.

What are the key properties of 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile?

4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile has a molecular weight of 444.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile is sourced from PubChem (CID 126184333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).