3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid

C12H15BrO3 — CID 84814002

IUPAC3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
SMILESCOc1c(C)cc(Br)c(C)c1CCC(=O)O
InChIInChI=1S/C12H15BrO3/c1-7-6-10(13)8(2)9(12(7)16-3)4-5-11(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyLPOOYAGNOHPVCD-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.09
Rot. Bonds4

About 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid

3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid (PubChem CID 84814002) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
PubChem CID84814002
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
SMILESCOc1c(C)cc(Br)c(C)c1CCC(=O)O
InChIInChI=1S/C12H15BrO3/c1-7-6-10(13)8(2)9(12(7)16-3)4-5-11(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyLPOOYAGNOHPVCD-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117488028
4-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117488062
3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117492104
3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84814001
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid
CID 117393987
5-(5-bromo-2-methoxy-3,6-dimethylphenyl)-3-methylpentan-1-amine
CID 113370313
1-(6-bromo-3-methoxy-2,4-dimethylphenyl)propan-2-one
CID 117430448
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid?
The IUPAC name of 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid (CID 84814002) is 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid is COc1c(C)cc(Br)c(C)c1CCC(=O)O.
What is the InChIKey of 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid?
The InChIKey is LPOOYAGNOHPVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7-6-10(13)8(2)9(12(7)16-3)4-5-11(14)15/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid?
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84814002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).