1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one

C13H17BrO3 — CID 117485028

IUPAC1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one
SMILESCOc1c(C)c(Br)c(C)c(CC(C)=O)c1OC
InChIInChI=1S/C13H17BrO3/c1-7(15)6-10-8(2)11(14)9(3)12(16-4)13(10)17-5/h6H2,1-5H3
InChIKeySDBDXLSNXFMAPY-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.21
Rot. Bonds4

About 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one

1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one (PubChem CID 117485028) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one
PubChem CID117485028
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one
SMILESCOc1c(C)c(Br)c(C)c(CC(C)=O)c1OC
InChIInChI=1S/C13H17BrO3/c1-7(15)6-10-8(2)11(14)9(3)12(16-4)13(10)17-5/h6H2,1-5H3
InChIKeySDBDXLSNXFMAPY-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-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-(6-bromo-3-methoxy-2,4-dimethylphenyl)propan-2-one
CID 117430448
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N',N'-dimethylacetohydrazide
CID 116847529
1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-amine
CID 117486813
3-(5-bromo-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117488022
1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one
CID 117329472
4-(2,3,4,5-tetramethoxy-6-methylphenyl)butan-2-one
CID 88733446
1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)propan-2-one
CID 84694021
4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 11572987
1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
CID 117466719
1-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propan-2-one
CID 84713496
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one?
The IUPAC name of 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one (CID 117485028) is 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one?
The canonical SMILES for 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one is COc1c(C)c(Br)c(C)c(CC(C)=O)c1OC.
What is the InChIKey of 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one?
The InChIKey is SDBDXLSNXFMAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-7(15)6-10-8(2)11(14)9(3)12(16-4)13(10)17-5/h6H2,1-5H3.
What are the key properties of 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one?
1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one has a molecular weight of 301.18 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one is sourced from PubChem (CID 117485028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).