2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid

C11H13BrO4 — CID 117466832

IUPAC2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid
SMILESCOc1c(C)c(Br)cc(C(C)C(=O)O)c1O
InChIInChI=1S/C11H13BrO4/c1-5(11(14)15)7-4-8(12)6(2)10(16-3)9(7)13/h4-5,13H,1-3H3,(H,14,15)
InChIKeyXNDGULFIGYBCRA-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.66
Rot. Bonds3

About 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid

2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid (PubChem CID 117466832) has the molecular formula C11H13BrO4 and a molecular weight of 289.13 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid
PubChem CID117466832
Molecular FormulaC11H13BrO4
Molecular Weight289.13 g/mol
Exact Mass288.00
IUPAC Name2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid
SMILESCOc1c(C)c(Br)cc(C(C)C(=O)O)c1O
InChIInChI=1S/C11H13BrO4/c1-5(11(14)15)7-4-8(12)6(2)10(16-3)9(7)13/h4-5,13H,1-3H3,(H,14,15)
InChIKeyXNDGULFIGYBCRA-UHFFFAOYSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid
CID 83903974
6-(1-aminoethyl)-4-bromo-2-methoxy-3-methylphenol
CID 84710112
6-(2-amino-1-hydroxyethyl)-4-bromo-2-methoxy-3-methylphenol
CID 84714365
2-(5-bromo-2-hydroxy-4-methoxy-3-methylphenyl)-2-hydroxyacetic acid
CID 117470010
2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
CID 154304830
2-(3-bromo-2-hydroxy-5-methylphenyl)propanoic acid
CID 83901747
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117463086
2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117400479
2-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117475568
1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone
CID 117459118
2-amino-2-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)acetic acid
CID 77128761
2-(5-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117305116

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid?
The IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid (CID 117466832) is 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid?
The canonical SMILES for 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid is COc1c(C)c(Br)cc(C(C)C(=O)O)c1O.
What is the InChIKey of 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid?
The InChIKey is XNDGULFIGYBCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-5(11(14)15)7-4-8(12)6(2)10(16-3)9(7)13/h4-5,13H,1-3H3,(H,14,15).
What are the key properties of 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid?
2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid has a molecular weight of 289.13 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid is sourced from PubChem (CID 117466832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).