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'}

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Related Compounds

(2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one
CID 102452040
cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one
CID 11694523
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene
CID 13253351
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
(3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid
CID 7056707
(2S)-2-(trifluoromethyl)cyclohexan-1-one
CID 7021848
(1R)-1-cyclopentyl-1-phenylethanol;sulfane
CID 158992083
3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid
CID 102106699
2-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexan-1-one
CID 14936116
2-(5-phenylpent-4-ynyl)cyclopentan-1-one
CID 101452547

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).