4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid

C11H12BrClO3 — CID 43351509

IUPAC4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
SMILESCc1cc(Br)cc(Cl)c1OCCCC(=O)O
InChIInChI=1S/C11H12BrClO3/c1-7-5-8(12)6-9(13)11(7)16-4-2-3-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyOWLOQTNEYNVCMS-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.65
Rot. Bonds5

About 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid

4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid (PubChem CID 43351509) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
PubChem CID43351509
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Name4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
SMILESCc1cc(Br)cc(Cl)c1OCCCC(=O)O
InChIInChI=1S/C11H12BrClO3/c1-7-5-8(12)6-9(13)11(7)16-4-2-3-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyOWLOQTNEYNVCMS-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-chloro-6-methylphenoxy)ethanamine
CID 62599292
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid
CID 77075772
2-(4-bromo-2-chloro-6-methylphenoxy)-1-cyclopropylethanone
CID 63903259
5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
CID 63214399
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 4813283
(4-bromo-2-chloro-6-methylphenyl) acetate
CID 130685721
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate
CID 77102241
4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 63416703
2-(4-bromo-2-chloro-6-methylphenoxy)-1-(2-methylphenyl)ethanone
CID 63567782
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7233561

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid?
The IUPAC name of 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid (CID 43351509) is 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid.
What is the SMILES notation for 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid?
The canonical SMILES for 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid is Cc1cc(Br)cc(Cl)c1OCCCC(=O)O.
What is the InChIKey of 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid?
The InChIKey is OWLOQTNEYNVCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-7-5-8(12)6-9(13)11(7)16-4-2-3-10(14)15/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid?
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid has a molecular weight of 307.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid is sourced from PubChem (CID 43351509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).