2-(4-phenylbenzoyl)butanenitrile

C17H15NO — CID 116923686

IUPAC2-(4-phenylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H15NO/c1-2-13(12-18)17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,2H2,1H3
InChIKeyGJAGUPLIQBXVTL-UHFFFAOYSA-N
MW249.31 g/mol
LogP4.09
Rot. Bonds4

About 2-(4-phenylbenzoyl)butanenitrile

2-(4-phenylbenzoyl)butanenitrile (PubChem CID 116923686) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(4-phenylbenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(4-phenylbenzoyl)butanenitrile
PubChem CID116923686
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name2-(4-phenylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H15NO/c1-2-13(12-18)17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,2H2,1H3
InChIKeyGJAGUPLIQBXVTL-UHFFFAOYSA-N
XLogP4.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 2-(4-phenylbenzoyl)butanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(pyridine-4-carbonyl)butanenitrile
CID 43670500
2-(3-methylbenzoyl)butanenitrile
CID 15416392
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
4-cyano-5-oxo-5-phenylpentanoic acid
CID 67944046
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
2-(2-methylsulfanylbenzoyl)butanenitrile
CID 79214594
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
CID 116923667
2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
CID 43670549
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
4-(2-cyano-3-phenylpropanoyl)benzonitrile
CID 59504813
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbenzoyl)butanenitrile?
The IUPAC name of 2-(4-phenylbenzoyl)butanenitrile (CID 116923686) is 2-(4-phenylbenzoyl)butanenitrile.
What is the SMILES notation for 2-(4-phenylbenzoyl)butanenitrile?
The canonical SMILES for 2-(4-phenylbenzoyl)butanenitrile is CCC(C#N)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylbenzoyl)butanenitrile?
The InChIKey is GJAGUPLIQBXVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-2-13(12-18)17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,2H2,1H3.
What are the key properties of 2-(4-phenylbenzoyl)butanenitrile?
2-(4-phenylbenzoyl)butanenitrile has a molecular weight of 249.31 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbenzoyl)butanenitrile is sourced from PubChem (CID 116923686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).