3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid

C12H15BrO4 — CID 117487959

IUPAC3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(OC)c(CC(C)C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO4/c1-7(12(14)15)4-8-5-9(13)11(17-3)6-10(8)16-2/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyJQBNZMATQJGTMD-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.73
Rot. Bonds5

About 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid

3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid (PubChem CID 117487959) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
PubChem CID117487959
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(OC)c(CC(C)C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO4/c1-7(12(14)15)4-8-5-9(13)11(17-3)6-10(8)16-2/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyJQBNZMATQJGTMD-UHFFFAOYSA-N
XLogP2.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118
3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 117424095
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid
CID 84814594
3-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117384048
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid (CID 117487959) is 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid is COc1cc(OC)c(CC(C)C(=O)O)cc1Br.
What is the InChIKey of 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid?
The InChIKey is JQBNZMATQJGTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-7(12(14)15)4-8-5-9(13)11(17-3)6-10(8)16-2/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid?
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117487959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).