4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one

C19H17BrO — CID 164681125

IUPAC4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one
SMILESCCC(C)(C#Cc1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H17BrO/c1-3-19(2,18(21)16-7-5-4-6-8-16)14-13-15-9-11-17(20)12-10-15/h4-12H,3H2,1-2H3
InChIKeyODFBGFYKJTVAOD-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.10
Rot. Bonds3

About 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one

4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one (PubChem CID 164681125) has the molecular formula C19H17BrO and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one
PubChem CID164681125
Molecular FormulaC19H17BrO
Molecular Weight341.25 g/mol
Exact Mass340.05
IUPAC Name4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one
SMILESCCC(C)(C#Cc1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H17BrO/c1-3-19(2,18(21)16-7-5-4-6-8-16)14-13-15-9-11-17(20)12-10-15/h4-12H,3H2,1-2H3
InChIKeyODFBGFYKJTVAOD-UHFFFAOYSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.10
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

2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 164681274
2-ethyl-1-(2-fluorophenyl)-2-methyl-4-phenylbut-3-yn-1-one
CID 164681278
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784
[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate
CID 122392266
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018
2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 166441475
CID 139733144
CID 139733144
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
CID 11471271
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one?
The IUPAC name of 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one (CID 164681125) is 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one?
The canonical SMILES for 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one is CCC(C)(C#Cc1ccc(Br)cc1)C(=O)c1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one?
The InChIKey is ODFBGFYKJTVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO/c1-3-19(2,18(21)16-7-5-4-6-8-16)14-13-15-9-11-17(20)12-10-15/h4-12H,3H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one?
4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one has a molecular weight of 341.25 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one is sourced from PubChem (CID 164681125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).