3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one

C23H17BrO — CID 71723905

IUPAC3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
SMILESO=C(CC(C#Cc1ccccc1)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H17BrO/c24-22-15-13-19(14-16-22)21(12-11-18-7-3-1-4-8-18)17-23(25)20-9-5-2-6-10-20/h1-10,13-16,21H,17H2
InChIKeyLFCFCJFRHDGCKL-UHFFFAOYSA-N
MW389.29 g/mol
LogP5.86
Rot. Bonds4

About 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one

3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one (PubChem CID 71723905) has the molecular formula C23H17BrO and a molecular weight of 389.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
PubChem CID71723905
Molecular FormulaC23H17BrO
Molecular Weight389.29 g/mol
Exact Mass388.05
IUPAC Name3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
SMILESO=C(CC(C#Cc1ccccc1)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H17BrO/c24-22-15-13-19(14-16-22)21(12-11-18-7-3-1-4-8-18)17-23(25)20-9-5-2-6-10-20/h1-10,13-16,21H,17H2
InChIKeyLFCFCJFRHDGCKL-UHFFFAOYSA-N
XLogP5.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 55.86
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

1,4,6-triphenylhex-5-yn-1-one
CID 166443450
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
(4R)-1,1-difluoro-4,6-diphenylhex-5-yn-2-one
CID 134949108
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097
(3R)-1-(2-aminophenyl)-3-(4-methoxyphenyl)-5-phenylpent-4-yn-1-one
CID 141145619
N-methyl-3,5-diphenylpent-4-ynamide
CID 135041577
(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one
CID 162539698
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
(2S)-2-[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671653
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one?
The IUPAC name of 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one (CID 71723905) is 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one is O=C(CC(C#Cc1ccccc1)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one?
The InChIKey is LFCFCJFRHDGCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO/c24-22-15-13-19(14-16-22)21(12-11-18-7-3-1-4-8-18)17-23(25)20-9-5-2-6-10-20/h1-10,13-16,21H,17H2.
What are the key properties of 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one?
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one has a molecular weight of 389.29 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one is sourced from PubChem (CID 71723905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).