2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid

C11H11BrO5 — CID 140988709

IUPAC2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)CBr)ccc1OCC(=O)O
InChIInChI=1S/C11H11BrO5/c1-16-10-4-7(8(13)5-12)2-3-9(10)17-6-11(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyCGHMQPMDOAOOJB-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.74
Rot. Bonds6

About 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid

2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid (PubChem CID 140988709) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
PubChem CID140988709
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)CBr)ccc1OCC(=O)O
InChIInChI=1S/C11H11BrO5/c1-16-10-4-7(8(13)5-12)2-3-9(10)17-6-11(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyCGHMQPMDOAOOJB-UHFFFAOYSA-N
XLogP1.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
CID 154164462
2-[2-methoxy-4-(2-methylpropanoyl)phenoxy]acetic acid
CID 154135736
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881
2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 119094833
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
2-(4-acetyl-2-methoxyphenoxy)-1-phenylethanone
CID 60627046
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 54438505

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid (CID 140988709) is 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid is COc1cc(C(=O)CBr)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid?
The InChIKey is CGHMQPMDOAOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-16-10-4-7(8(13)5-12)2-3-9(10)17-6-11(14)15/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid?
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid has a molecular weight of 303.11 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 140988709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).