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

C14H19BrO2 — CID 11572987

IUPAC4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
SMILESCOc1c(C)c(C)c(Br)c(CCC(C)=O)c1C
InChIInChI=1S/C14H19BrO2/c1-8(16)6-7-12-11(4)14(17-5)10(3)9(2)13(12)15/h6-7H2,1-5H3
InChIKeyKXMIFWMSIZESCW-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.90
Rot. Bonds4

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

4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one (PubChem CID 11572987) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
PubChem CID11572987
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
SMILESCOc1c(C)c(C)c(Br)c(CCC(C)=O)c1C
InChIInChI=1S/C14H19BrO2/c1-8(16)6-7-12-11(4)14(17-5)10(3)9(2)13(12)15/h6-7H2,1-5H3
InChIKeyKXMIFWMSIZESCW-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-(2-bromo-5-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-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
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
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 11574621
1,4-dimethoxy-2,3,5-trimethyl-6-(3-methylbut-3-enyl)benzene
CID 15837165
5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
CID 115236291
methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate
CID 11119951
1-(6-bromo-3-methoxy-2,4-dimethylphenyl)propan-2-one
CID 117430448
1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one
CID 117485028
[(Z)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpent-2-enyl] acetate
CID 86745749
3-(5-bromo-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117488022

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one?
The IUPAC name of 4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one (CID 11572987) is 4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one.
What is the SMILES notation for 4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one?
The canonical SMILES for 4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one is COc1c(C)c(C)c(Br)c(CCC(C)=O)c1C.
What is the InChIKey of 4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one?
The InChIKey is KXMIFWMSIZESCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-8(16)6-7-12-11(4)14(17-5)10(3)9(2)13(12)15/h6-7H2,1-5H3.
What are the key properties of 4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one?
4-(2-bromo-5-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-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one is sourced from PubChem (CID 11572987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).