4-(2-oxo-1,1-diphenylethyl)benzonitrile

C21H15NO — CID 21416520

IUPAC4-(2-oxo-1,1-diphenylethyl)benzonitrile
SMILESN#Cc1ccc(C(C=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H15NO/c22-15-17-11-13-20(14-12-17)21(16-23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16H
InChIKeyTWRCZJKXVMOKCV-UHFFFAOYSA-N
MW297.36 g/mol
LogP4.09
Rot. Bonds4

About 4-(2-oxo-1,1-diphenylethyl)benzonitrile

4-(2-oxo-1,1-diphenylethyl)benzonitrile (PubChem CID 21416520) has the molecular formula C21H15NO and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-(2-oxo-1,1-diphenylethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxo-1,1-diphenylethyl)benzonitrile
PubChem CID21416520
Molecular FormulaC21H15NO
Molecular Weight297.36 g/mol
Exact Mass297.12
IUPAC Name4-(2-oxo-1,1-diphenylethyl)benzonitrile
SMILESN#Cc1ccc(C(C=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H15NO/c22-15-17-11-13-20(14-12-17)21(16-23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16H
InChIKeyTWRCZJKXVMOKCV-UHFFFAOYSA-N
XLogP4.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,1-diphenylethyl)benzonitrile?
The IUPAC name of 4-(2-oxo-1,1-diphenylethyl)benzonitrile (CID 21416520) is 4-(2-oxo-1,1-diphenylethyl)benzonitrile.
What is the SMILES notation for 4-(2-oxo-1,1-diphenylethyl)benzonitrile?
The canonical SMILES for 4-(2-oxo-1,1-diphenylethyl)benzonitrile is N#Cc1ccc(C(C=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(2-oxo-1,1-diphenylethyl)benzonitrile?
The InChIKey is TWRCZJKXVMOKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO/c22-15-17-11-13-20(14-12-17)21(16-23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16H.
What are the key properties of 4-(2-oxo-1,1-diphenylethyl)benzonitrile?
4-(2-oxo-1,1-diphenylethyl)benzonitrile has a molecular weight of 297.36 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 4-(2-oxo-1,1-diphenylethyl)benzonitrile is sourced from PubChem (CID 21416520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).