1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione

C16H11BrO3 — CID 162856895

IUPAC1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
SMILESO=C(CC(=O)c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrO3/c17-13-8-6-12(7-9-13)16(20)15(19)10-14(18)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyAPDXFEASFJBTAO-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.47
Rot. Bonds5

About 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione

1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione (PubChem CID 162856895) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
PubChem CID162856895
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
SMILESO=C(CC(=O)c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrO3/c17-13-8-6-12(7-9-13)16(20)15(19)10-14(18)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyAPDXFEASFJBTAO-UHFFFAOYSA-N
XLogP3.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
chromium(3+);2,4-dioxo-4-phenylbutanoate
CID 172832057
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
5-(4-bromophenyl)-3,5-dioxo-N-phenylpentanamide
CID 45103871
N-(4-bromophenyl)-2-oxo-2-phenylacetamide
CID 15620422
(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one
CID 135044201
silver 3-oxo-3-phenylpropanoate
CID 86633512

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione?
The IUPAC name of 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione (CID 162856895) is 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione.
What is the SMILES notation for 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione?
The canonical SMILES for 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione is O=C(CC(=O)c1ccccc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione?
The InChIKey is APDXFEASFJBTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c17-13-8-6-12(7-9-13)16(20)15(19)10-14(18)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione?
1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione has a molecular weight of 331.17 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione is sourced from PubChem (CID 162856895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).