2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid

C13H16BrClO3 — CID 89264146

IUPAC2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid
SMILESCc1cc(OC(C(=O)O)C(C)C)cc(CBr)c1Cl
InChIInChI=1S/C13H16BrClO3/c1-7(2)12(13(16)17)18-10-4-8(3)11(15)9(5-10)6-14/h4-5,7,12H,6H2,1-3H3,(H,16,17)
InChIKeyAGYSIMZULDPQOW-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.03
Rot. Bonds5

About 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid

2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid (PubChem CID 89264146) has the molecular formula C13H16BrClO3 and a molecular weight of 335.63 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid
PubChem CID89264146
Molecular FormulaC13H16BrClO3
Molecular Weight335.63 g/mol
Exact Mass334.00
IUPAC Name2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid
SMILESCc1cc(OC(C(=O)O)C(C)C)cc(CBr)c1Cl
InChIInChI=1S/C13H16BrClO3/c1-7(2)12(13(16)17)18-10-4-8(3)11(15)9(5-10)6-14/h4-5,7,12H,6H2,1-3H3,(H,16,17)
InChIKeyAGYSIMZULDPQOW-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene
CID 22965884
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
2-(4-chloro-3,5-dimethylphenoxy)-2-fluoroacetic acid
CID 79357786
2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid
CID 171023844
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287
2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
CID 60705654
1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one
CID 78949200
2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
CID 171023330
2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid
CID 107283135
(2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid
CID 89285699
N-[2-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylpropan-1-amine
CID 63496116

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid (CID 89264146) is 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid is Cc1cc(OC(C(=O)O)C(C)C)cc(CBr)c1Cl.
What is the InChIKey of 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid?
The InChIKey is AGYSIMZULDPQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-7(2)12(13(16)17)18-10-4-8(3)11(15)9(5-10)6-14/h4-5,7,12H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid?
2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid has a molecular weight of 335.63 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-4-chloro-5-methylphenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 89264146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).