3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid

C12H15BrO3 — CID 84814001

IUPAC3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(CCC(=O)O)cc(C)c1Br
InChIInChI=1S/C12H15BrO3/c1-7-6-9(4-5-10(14)15)8(2)12(16-3)11(7)13/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeySPHIGWXNGGNSCH-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.09
Rot. Bonds4

About 3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid

3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid (PubChem CID 84814001) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid
PubChem CID84814001
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(CCC(=O)O)cc(C)c1Br
InChIInChI=1S/C12H15BrO3/c1-7-6-9(4-5-10(14)15)8(2)12(16-3)11(7)13/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeySPHIGWXNGGNSCH-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-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117488028
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 84814002
2-(3-bromo-2,4-dimethoxy-5-methylphenyl)acetic acid
CID 117466785
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
2-(5-bromo-3,4-dimethoxy-2-methylphenyl)acetic acid
CID 117466771
3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 84714681
2-(4-bromo-2-methoxy-3,5-dimethylphenyl)ethanol
CID 117400972

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid (CID 84814001) is 3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid is COc1c(C)c(CCC(=O)O)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The InChIKey is SPHIGWXNGGNSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7-6-9(4-5-10(14)15)8(2)12(16-3)11(7)13/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid?
3-(4-bromo-3-methoxy-2,5-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-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84814001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).