4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione

C17H15BrO2 — CID 173018498

IUPAC4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
SMILESCC(CC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15BrO2/c1-12(17(20)14-5-3-2-4-6-14)11-16(19)13-7-9-15(18)10-8-13/h2-10,12H,11H2,1H3
InChIKeyVCIMIULORBRGDH-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.54
Rot. Bonds5

About 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione

4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione (PubChem CID 173018498) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
PubChem CID173018498
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
SMILESCC(CC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15BrO2/c1-12(17(20)14-5-3-2-4-6-14)11-16(19)13-7-9-15(18)10-8-13/h2-10,12H,11H2,1H3
InChIKeyVCIMIULORBRGDH-UHFFFAOYSA-N
XLogP4.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 41039145
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
(2S,3S)-2-hydroxy-3-methyl-1,5-diphenylpentane-1,5-dione
CID 10802844
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione
CID 17466454
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione?
The IUPAC name of 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione (CID 173018498) is 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione.
What is the SMILES notation for 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione?
The canonical SMILES for 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione is CC(CC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione?
The InChIKey is VCIMIULORBRGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-12(17(20)14-5-3-2-4-6-14)11-16(19)13-7-9-15(18)10-8-13/h2-10,12H,11H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione?
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione has a molecular weight of 331.21 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione is sourced from PubChem (CID 173018498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).