2-(4-bromo-2,3-dimethylphenoxy)butanoic acid

C12H15BrO3 — CID 69202867

IUPAC2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
SMILESCCC(Oc1ccc(Br)c(C)c1C)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-4-10(12(14)15)16-11-6-5-9(13)7(2)8(11)3/h5-6,10H,4H2,1-3H3,(H,14,15)
InChIKeyNDCRKCWNTNWIIB-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid

2-(4-bromo-2,3-dimethylphenoxy)butanoic acid (PubChem CID 69202867) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
PubChem CID69202867
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
SMILESCCC(Oc1ccc(Br)c(C)c1C)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-4-10(12(14)15)16-11-6-5-9(13)7(2)8(11)3/h5-6,10H,4H2,1-3H3,(H,14,15)
InChIKeyNDCRKCWNTNWIIB-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid
CID 20992200
2-(2-bromophenoxy)butanoic acid
CID 18786119
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 78996903
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 64662178

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid?
The IUPAC name of 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid (CID 69202867) is 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid.
What is the SMILES notation for 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid?
The canonical SMILES for 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid is CCC(Oc1ccc(Br)c(C)c1C)C(=O)O.
What is the InChIKey of 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid?
The InChIKey is NDCRKCWNTNWIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-4-10(12(14)15)16-11-6-5-9(13)7(2)8(11)3/h5-6,10H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid?
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dimethylphenoxy)butanoic acid is sourced from PubChem (CID 69202867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).