ethyl 2-[2-(bromomethyl)phenoxy]propanoate

C12H15BrO3 — CID 11808300

IUPACethyl 2-[2-(bromomethyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccccc1CBr
InChIInChI=1S/C12H15BrO3/c1-3-15-12(14)9(2)16-11-7-5-4-6-10(11)8-13/h4-7,9H,3,8H2,1-2H3
InChIKeyVJOIXAALPHWLCK-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2-[2-(bromomethyl)phenoxy]propanoate

ethyl 2-[2-(bromomethyl)phenoxy]propanoate (PubChem CID 11808300) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)phenoxy]propanoate
PubChem CID11808300
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nameethyl 2-[2-(bromomethyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccccc1CBr
InChIInChI=1S/C12H15BrO3/c1-3-15-12(14)9(2)16-11-7-5-4-6-10(11)8-13/h4-7,9H,3,8H2,1-2H3
InChIKeyVJOIXAALPHWLCK-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate
CID 63062046
ethyl (2R)-2-[2-[[2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphenyl]diselanyl]phenoxy]propanoate
CID 56931322
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
CID 78931073
methyl (2R)-2-(2-ethylphenoxy)propanoate
CID 103337851
methyl 2-(2-ethylphenoxy)propanoate
CID 60643103
(2S)-2-(2-ethylphenoxy)-N-methylpropanamide
CID 28577058
2-[2-(1-amino-1-oxopropan-2-yl)oxyphenyl]acetic acid
CID 80741605
[2-(bromomethyl)phenyl] methyl carbonate
CID 122649168
1-(bromomethyl)-2-pentan-2-yloxybenzene
CID 107896126
diethyl 2-[2-(hydroxymethyl)phenoxy]propanedioate
CID 139661476
methyl (2S)-2-[2-(hydroxymethyl)phenoxy]propanoate
CID 103338014
ethyl (2S)-2-(2,6-dipropylphenoxy)propanoate
CID 125497853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-(bromomethyl)phenoxy]propanoate (CID 11808300) is ethyl 2-[2-(bromomethyl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)phenoxy]propanoate is CCOC(=O)C(C)Oc1ccccc1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)phenoxy]propanoate?
The InChIKey is VJOIXAALPHWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-15-12(14)9(2)16-11-7-5-4-6-10(11)8-13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[2-(bromomethyl)phenoxy]propanoate?
ethyl 2-[2-(bromomethyl)phenoxy]propanoate has a molecular weight of 287.15 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)phenoxy]propanoate is sourced from PubChem (CID 11808300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).