2-(4-bromo-3-methylphenoxy)butanoic acid

C11H13BrO3 — CID 54792675

IUPAC2-(4-bromo-3-methylphenoxy)butanoic acid
SMILESCCC(Oc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C11H13BrO3/c1-3-10(11(13)14)15-8-4-5-9(12)7(2)6-8/h4-6,10H,3H2,1-2H3,(H,13,14)
InChIKeyBTKHWYPSABOIFP-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.00
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)butanoic acid

2-(4-bromo-3-methylphenoxy)butanoic acid (PubChem CID 54792675) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)butanoic acid
PubChem CID54792675
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name2-(4-bromo-3-methylphenoxy)butanoic acid
SMILESCCC(Oc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C11H13BrO3/c1-3-10(11(13)14)15-8-4-5-9(12)7(2)6-8/h4-6,10H,3H2,1-2H3,(H,13,14)
InChIKeyBTKHWYPSABOIFP-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
(2R)-2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]butanoic acid
CID 6938805
ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate
CID 71545011
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-(3-methylphenoxy)butanoic acid
CID 4778922
2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid
CID 20994318

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)butanoic acid?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)butanoic acid (CID 54792675) is 2-(4-bromo-3-methylphenoxy)butanoic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)butanoic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)butanoic acid is CCC(Oc1ccc(Br)c(C)c1)C(=O)O.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)butanoic acid?
The InChIKey is BTKHWYPSABOIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-3-10(11(13)14)15-8-4-5-9(12)7(2)6-8/h4-6,10H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-bromo-3-methylphenoxy)butanoic acid?
2-(4-bromo-3-methylphenoxy)butanoic acid has a molecular weight of 273.13 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)butanoic acid is sourced from PubChem (CID 54792675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).