2-bromo-1,3,5-triphenylpentane-1,5-dione

C23H19BrO2 — CID 13250146

IUPAC2-bromo-1,3,5-triphenylpentane-1,5-dione
SMILESO=C(CC(c1ccccc1)C(Br)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19BrO2/c24-22(23(26)19-14-8-3-9-15-19)20(17-10-4-1-5-11-17)16-21(25)18-12-6-2-7-13-18/h1-15,20,22H,16H2
InChIKeyZRUURXMUJOUJSS-UHFFFAOYSA-N
MW407.31 g/mol
LogP5.69
Rot. Bonds7

About 2-bromo-1,3,5-triphenylpentane-1,5-dione

2-bromo-1,3,5-triphenylpentane-1,5-dione (PubChem CID 13250146) has the molecular formula C23H19BrO2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-bromo-1,3,5-triphenylpentane-1,5-dione.

Molecular Properties

Compound Name2-bromo-1,3,5-triphenylpentane-1,5-dione
PubChem CID13250146
Molecular FormulaC23H19BrO2
Molecular Weight407.31 g/mol
Exact Mass406.06
IUPAC Name2-bromo-1,3,5-triphenylpentane-1,5-dione
SMILESO=C(CC(c1ccccc1)C(Br)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19BrO2/c24-22(23(26)19-14-8-3-9-15-19)20(17-10-4-1-5-11-17)16-21(25)18-12-6-2-7-13-18/h1-15,20,22H,16H2
InChIKeyZRUURXMUJOUJSS-UHFFFAOYSA-N
XLogP5.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
CID 27153365
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
(3R)-1,3-diphenyl-3-(4-phenylphenyl)propan-1-one
CID 86338470
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
(3R)-1,3-diphenylpentan-1-one
CID 11042799
4-nitro-1,3,5-triphenylhex-5-en-1-one
CID 74078480
(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one
CID 101440460

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,5-triphenylpentane-1,5-dione?
The IUPAC name of 2-bromo-1,3,5-triphenylpentane-1,5-dione (CID 13250146) is 2-bromo-1,3,5-triphenylpentane-1,5-dione.
What is the SMILES notation for 2-bromo-1,3,5-triphenylpentane-1,5-dione?
The canonical SMILES for 2-bromo-1,3,5-triphenylpentane-1,5-dione is O=C(CC(c1ccccc1)C(Br)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-bromo-1,3,5-triphenylpentane-1,5-dione?
The InChIKey is ZRUURXMUJOUJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrO2/c24-22(23(26)19-14-8-3-9-15-19)20(17-10-4-1-5-11-17)16-21(25)18-12-6-2-7-13-18/h1-15,20,22H,16H2.
What are the key properties of 2-bromo-1,3,5-triphenylpentane-1,5-dione?
2-bromo-1,3,5-triphenylpentane-1,5-dione has a molecular weight of 407.31 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3,5-triphenylpentane-1,5-dione is sourced from PubChem (CID 13250146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).