4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile

C29H19N3O — CID 175909172

IUPAC4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile
SMILESCc1ccc(N2C(=O)c3ccccc3C2(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H19N3O/c1-20-6-16-25(17-7-20)32-28(33)26-4-2-3-5-27(26)29(32,23-12-8-21(18-30)9-13-23)24-14-10-22(19-31)11-15-24/h2-17H,1H3
InChIKeySQYQNEKSSGBLQD-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.69
Rot. Bonds3

About 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile

4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile (PubChem CID 175909172) has the molecular formula C29H19N3O and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile
PubChem CID175909172
Molecular FormulaC29H19N3O
Molecular Weight425.49 g/mol
Exact Mass425.15
IUPAC Name4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile
SMILESCc1ccc(N2C(=O)c3ccccc3C2(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H19N3O/c1-20-6-16-25(17-7-20)32-28(33)26-4-2-3-5-27(26)29(32,23-12-8-21(18-30)9-13-23)24-14-10-22(19-31)11-15-24/h2-17H,1H3
InChIKeySQYQNEKSSGBLQD-UHFFFAOYSA-N
XLogP5.69
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile?
The IUPAC name of 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile (CID 175909172) is 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile is Cc1ccc(N2C(=O)c3ccccc3C2(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile?
The InChIKey is SQYQNEKSSGBLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O/c1-20-6-16-25(17-7-20)32-28(33)26-4-2-3-5-27(26)29(32,23-12-8-21(18-30)9-13-23)24-14-10-22(19-31)11-15-24/h2-17H,1H3.
What are the key properties of 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile?
4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile has a molecular weight of 425.49 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]benzonitrile is sourced from PubChem (CID 175909172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).