4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one

C14H19BrO2 — CID 116927740

IUPAC4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
SMILESCOc1c(C)c(C)c(Br)c(C)c1CCC(C)=O
InChIInChI=1S/C14H19BrO2/c1-8(16)6-7-12-11(4)13(15)9(2)10(3)14(12)17-5/h6-7H2,1-5H3
InChIKeyPCQOMPXLNAIONM-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.90
Rot. Bonds4

About 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one

4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one (PubChem CID 116927740) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
PubChem CID116927740
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
SMILESCOc1c(C)c(C)c(Br)c(C)c1CCC(C)=O
InChIInChI=1S/C14H19BrO2/c1-8(16)6-7-12-11(4)13(15)9(2)10(3)14(12)17-5/h6-7H2,1-5H3
InChIKeyPCQOMPXLNAIONM-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-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

4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 11572987
4-(2,3,4,5-tetramethoxy-6-methylphenyl)butan-2-one
CID 88733446
4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one
CID 15890570
methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate
CID 11119951
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one
CID 117485028
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
3-(5-bromo-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117488022
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
CID 115236291
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N',N'-dimethylacetohydrazide
CID 116847529

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one?
The IUPAC name of 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one (CID 116927740) is 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one.
What is the SMILES notation for 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one?
The canonical SMILES for 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one is COc1c(C)c(C)c(Br)c(C)c1CCC(C)=O.
What is the InChIKey of 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one?
The InChIKey is PCQOMPXLNAIONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-8(16)6-7-12-11(4)13(15)9(2)10(3)14(12)17-5/h6-7H2,1-5H3.
What are the key properties of 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one?
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one has a molecular weight of 299.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one is sourced from PubChem (CID 116927740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).