2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile

C23H22N2O — CID 86056001

IUPAC2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile
SMILESC=CC(c1ccccc1)C(C#N)(C#N)C(CC(=O)CC)c1ccccc1
InChIInChI=1S/C23H22N2O/c1-3-20(26)15-22(19-13-9-6-10-14-19)23(16-24,17-25)21(4-2)18-11-7-5-8-12-18/h4-14,21-22H,2-3,15H2,1H3
InChIKeyGQZSHDXQUVBWRD-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.14
Rot. Bonds8

About 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile

2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile (PubChem CID 86056001) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile.

Molecular Properties

Compound Name2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile
PubChem CID86056001
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile
SMILESC=CC(c1ccccc1)C(C#N)(C#N)C(CC(=O)CC)c1ccccc1
InChIInChI=1S/C23H22N2O/c1-3-20(26)15-22(19-13-9-6-10-14-19)23(16-24,17-25)21(4-2)18-11-7-5-8-12-18/h4-14,21-22H,2-3,15H2,1H3
InChIKeyGQZSHDXQUVBWRD-UHFFFAOYSA-N
XLogP5.14
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile 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 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile?
The IUPAC name of 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile (CID 86056001) is 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile.
What is the SMILES notation for 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile?
The canonical SMILES for 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile is C=CC(c1ccccc1)C(C#N)(C#N)C(CC(=O)CC)c1ccccc1.
What is the InChIKey of 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile?
The InChIKey is GQZSHDXQUVBWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O/c1-3-20(26)15-22(19-13-9-6-10-14-19)23(16-24,17-25)21(4-2)18-11-7-5-8-12-18/h4-14,21-22H,2-3,15H2,1H3.
What are the key properties of 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile?
2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile has a molecular weight of 342.44 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile is sourced from PubChem (CID 86056001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).