2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one

C19H18O — CID 101226784

IUPAC2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
SMILESCc1ccc(C#CC(C)(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18O/c1-15-9-11-16(12-10-15)13-14-19(2,3)18(20)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyWSKIYANHRBCKCA-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.26
Rot. Bonds2

About 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one

2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one (PubChem CID 101226784) has the molecular formula C19H18O and a molecular weight of 262.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
PubChem CID101226784
Molecular FormulaC19H18O
Molecular Weight262.35 g/mol
Exact Mass262.14
IUPAC Name2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
SMILESCc1ccc(C#CC(C)(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18O/c1-15-9-11-16(12-10-15)13-14-19(2,3)18(20)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyWSKIYANHRBCKCA-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.26
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

4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one
CID 164681125
benzoic acid;4-methylbenzoic acid
CID 71272637
2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 164681274
2-(4-methylphenyl)-1,2,2-triphenylethanone
CID 122207100
2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385
2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one
CID 86234069
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
(2R)-2-amino-2-(4-methylphenyl)-1,2-diphenylethanone
CID 102359954
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 19939307
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
3,3-difluoro-2-methyl-2-(4-methylphenyl)-1-phenylpropan-1-one
CID 151177230

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one?
The IUPAC name of 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one (CID 101226784) is 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one.
What is the SMILES notation for 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one?
The canonical SMILES for 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one is Cc1ccc(C#CC(C)(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one?
The InChIKey is WSKIYANHRBCKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O/c1-15-9-11-16(12-10-15)13-14-19(2,3)18(20)17-7-5-4-6-8-17/h4-12H,1-3H3.
What are the key properties of 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one?
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one has a molecular weight of 262.35 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one is sourced from PubChem (CID 101226784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).