2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one

C22H22O — CID 102270039

IUPAC2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one
SMILESCC(C#Cc1ccccc1)(c1ccccc1)C1CCCCC1=O
InChIInChI=1S/C22H22O/c1-22(19-12-6-3-7-13-19,20-14-8-9-15-21(20)23)17-16-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-15H2,1H3
InChIKeyCZRQJDMLIJVLEL-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.76
Rot. Bonds2

About 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one

2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one (PubChem CID 102270039) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one
PubChem CID102270039
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one
SMILESCC(C#Cc1ccccc1)(c1ccccc1)C1CCCCC1=O
InChIInChI=1S/C22H22O/c1-22(19-12-6-3-7-13-19,20-14-8-9-15-21(20)23)17-16-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-15H2,1H3
InChIKeyCZRQJDMLIJVLEL-UHFFFAOYSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one 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-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one?
The IUPAC name of 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one (CID 102270039) is 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one.
What is the SMILES notation for 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one?
The canonical SMILES for 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one is CC(C#Cc1ccccc1)(c1ccccc1)C1CCCCC1=O.
What is the InChIKey of 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one?
The InChIKey is CZRQJDMLIJVLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O/c1-22(19-12-6-3-7-13-19,20-14-8-9-15-21(20)23)17-16-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-15H2,1H3.
What are the key properties of 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one?
2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one has a molecular weight of 302.42 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one is sourced from PubChem (CID 102270039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).