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

C21H12N2O3 — CID 765217

IUPAC4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H12N2O3/c22-13-14-5-9-16(10-6-14)26-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h1-12H
InChIKeyCOAHRMZELKULHM-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.15
Rot. Bonds3

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

4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile (PubChem CID 765217) has the molecular formula C21H12N2O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
PubChem CID765217
Molecular FormulaC21H12N2O3
Molecular Weight340.34 g/mol
Exact Mass340.08
IUPAC Name4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H12N2O3/c22-13-14-5-9-16(10-6-14)26-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h1-12H
InChIKeyCOAHRMZELKULHM-UHFFFAOYSA-N
XLogP4.15
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.15
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 4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile?
The IUPAC name of 4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile (CID 765217) is 4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile?
The canonical SMILES for 4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile?
The InChIKey is COAHRMZELKULHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O3/c22-13-14-5-9-16(10-6-14)26-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h1-12H.
What are the key properties of 4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile?
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile has a molecular weight of 340.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile is sourced from PubChem (CID 765217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).