4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid

C12H15BrO3 — CID 81008924

IUPAC4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
SMILESCOc1ccc(Br)c(CCC(C)C(=O)O)c1
InChIInChI=1S/C12H15BrO3/c1-8(12(14)15)3-4-9-7-10(16-2)5-6-11(9)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyHFMFDYACMJUZLW-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.11
Rot. Bonds5

About 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid

4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid (PubChem CID 81008924) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
PubChem CID81008924
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
SMILESCOc1ccc(Br)c(CCC(C)C(=O)O)c1
InChIInChI=1S/C12H15BrO3/c1-8(12(14)15)3-4-9-7-10(16-2)5-6-11(9)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyHFMFDYACMJUZLW-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid
CID 65322752
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol
CID 65326801
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
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CID 11392992
1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene
CID 65326854
N-[2-(2-bromo-5-methoxyphenyl)ethyl]acetamide
CID 12626088
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
CID 105102302
2-(2-bromo-5-methoxyphenyl)ethanamine
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1-(2-bromo-5-methoxyphenyl)octan-4-one
CID 11255432

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid?
The IUPAC name of 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid (CID 81008924) is 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid is COc1ccc(Br)c(CCC(C)C(=O)O)c1.
What is the InChIKey of 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid?
The InChIKey is HFMFDYACMJUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-8(12(14)15)3-4-9-7-10(16-2)5-6-11(9)13/h5-8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid?
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 81008924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).