methyl 2-bromo-3-(4-methoxyphenoxy)propanoate

C11H13BrO4 — CID 81091606

IUPACmethyl 2-bromo-3-(4-methoxyphenoxy)propanoate
SMILESCOC(=O)C(Br)COc1ccc(OC)cc1
InChIInChI=1S/C11H13BrO4/c1-14-8-3-5-9(6-4-8)16-7-10(12)11(13)15-2/h3-6,10H,7H2,1-2H3
InChIKeyLFLHDFSYUKFZAP-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.01
Rot. Bonds5

About methyl 2-bromo-3-(4-methoxyphenoxy)propanoate

methyl 2-bromo-3-(4-methoxyphenoxy)propanoate (PubChem CID 81091606) has the molecular formula C11H13BrO4 and a molecular weight of 289.13 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-methoxyphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-methoxyphenoxy)propanoate
PubChem CID81091606
Molecular FormulaC11H13BrO4
Molecular Weight289.13 g/mol
Exact Mass288.00
IUPAC Namemethyl 2-bromo-3-(4-methoxyphenoxy)propanoate
SMILESCOC(=O)C(Br)COc1ccc(OC)cc1
InChIInChI=1S/C11H13BrO4/c1-14-8-3-5-9(6-4-8)16-7-10(12)11(13)15-2/h3-6,10H,7H2,1-2H3
InChIKeyLFLHDFSYUKFZAP-UHFFFAOYSA-N
XLogP2.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate
CID 81091914
methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
CID 81092453
methyl 2-[(4-methoxyphenoxy)methyl]-4-methylpentanoate
CID 117242247
methyl 3-(4-hydroxyphenoxy)-2-(4-methoxyphenyl)propanoate
CID 117245315
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
methyl 2-(2-hydroxyphenyl)-3-(4-methoxyphenoxy)propanoate
CID 117244442
methyl 2-cyclopentyl-3-(4-methoxyphenoxy)propanoate
CID 117245908
methyl 2-amino-4-(4-methoxyphenoxy)butanoate
CID 63041427
methyl 3-(4-methoxyphenoxy)-2-(5-methylthiophen-2-yl)propanoate
CID 117241124
methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate
CID 81092460
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-methoxyphenoxy)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-methoxyphenoxy)propanoate (CID 81091606) is methyl 2-bromo-3-(4-methoxyphenoxy)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-methoxyphenoxy)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-methoxyphenoxy)propanoate is COC(=O)C(Br)COc1ccc(OC)cc1.
What is the InChIKey of methyl 2-bromo-3-(4-methoxyphenoxy)propanoate?
The InChIKey is LFLHDFSYUKFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-14-8-3-5-9(6-4-8)16-7-10(12)11(13)15-2/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(4-methoxyphenoxy)propanoate?
methyl 2-bromo-3-(4-methoxyphenoxy)propanoate has a molecular weight of 289.13 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-methoxyphenoxy)propanoate is sourced from PubChem (CID 81091606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).