2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one

C12H14Br2O2 — CID 65439724

IUPAC2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one
SMILESCCC(Br)C(=O)c1cc(Br)c(C)cc1OC
InChIInChI=1S/C12H14Br2O2/c1-4-9(13)12(15)8-6-10(14)7(2)5-11(8)16-3/h5-6,9H,4H2,1-3H3
InChIKeyPYQVVDSUOOKYII-UHFFFAOYSA-N
MW350.05 g/mol
LogP4.12
Rot. Bonds4

About 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one

2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one (PubChem CID 65439724) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one
PubChem CID65439724
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Name2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one
SMILESCCC(Br)C(=O)c1cc(Br)c(C)cc1OC
InChIInChI=1S/C12H14Br2O2/c1-4-9(13)12(15)8-6-10(14)7(2)5-11(8)16-3/h5-6,9H,4H2,1-3H3
InChIKeyPYQVVDSUOOKYII-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one 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-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpropan-1-one
CID 65439526
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpentan-1-one
CID 65439340
2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82124813
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 65438555
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
(5-bromo-2-methoxy-4-methylphenyl)-(3,4-dimethylphenyl)methanone
CID 65439137
(5-bromo-2-methoxy-4-methylphenyl)-(3-methoxythiophen-2-yl)methanone
CID 81127883
1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
CID 81468688
(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one
CID 94723808
1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
CID 65439529
(5-bromo-2-methoxy-4-methylphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79981857

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one?
The IUPAC name of 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one (CID 65439724) is 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one?
The canonical SMILES for 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one is CCC(Br)C(=O)c1cc(Br)c(C)cc1OC.
What is the InChIKey of 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one?
The InChIKey is PYQVVDSUOOKYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-4-9(13)12(15)8-6-10(14)7(2)5-11(8)16-3/h5-6,9H,4H2,1-3H3.
What are the key properties of 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one?
2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one has a molecular weight of 350.05 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one is sourced from PubChem (CID 65439724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).