3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid

C11H13BrO4 — CID 84814594

IUPAC3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)c(O)c1Br
InChIInChI=1S/C11H13BrO4/c1-6(11(14)15)5-7-3-4-8(16-2)9(12)10(7)13/h3-4,6,13H,5H2,1-2H3,(H,14,15)
InChIKeyWFKADOSPJOTYML-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.43
Rot. Bonds4

About 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid

3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 84814594) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid
PubChem CID84814594
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)c(O)c1Br
InChIInChI=1S/C11H13BrO4/c1-6(11(14)15)5-7-3-4-8(16-2)9(12)10(7)13/h3-4,6,13H,5H2,1-2H3,(H,14,15)
InChIKeyWFKADOSPJOTYML-UHFFFAOYSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
3-(3-bromo-2-hydroxy-4-methylphenyl)-2-methylpropanoic acid
CID 84713491
3-(3-bromo-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84810610
3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid
CID 84813954
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 84689070
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
3-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117384048
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid (CID 84814594) is 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid is COc1ccc(CC(C)C(=O)O)c(O)c1Br.
What is the InChIKey of 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is WFKADOSPJOTYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-6(11(14)15)5-7-3-4-8(16-2)9(12)10(7)13/h3-4,6,13H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid?
3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 289.12 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 84814594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).