methyl 2-[3-(2-bromoethyl)phenoxy]propanoate

C12H15BrO3 — CID 89264130

IUPACmethyl 2-[3-(2-bromoethyl)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cccc(CCBr)c1
InChIInChI=1S/C12H15BrO3/c1-9(12(14)15-2)16-11-5-3-4-10(8-11)6-7-13/h3-5,8-9H,6-7H2,1-2H3
InChIKeyMWKGOSIGTDIKHI-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.56
Rot. Bonds5

About methyl 2-[3-(2-bromoethyl)phenoxy]propanoate

methyl 2-[3-(2-bromoethyl)phenoxy]propanoate (PubChem CID 89264130) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is methyl 2-[3-(2-bromoethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-bromoethyl)phenoxy]propanoate
PubChem CID89264130
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Namemethyl 2-[3-(2-bromoethyl)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cccc(CCBr)c1
InChIInChI=1S/C12H15BrO3/c1-9(12(14)15-2)16-11-5-3-4-10(8-11)6-7-13/h3-5,8-9H,6-7H2,1-2H3
InChIKeyMWKGOSIGTDIKHI-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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

methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
methyl (2R)-2-[3-(nitrosomethyl)phenoxy]propanoate
CID 89196821
1-(2-bromoethyl)-3-propan-2-yloxybenzene
CID 64867927
methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
methyl (2R)-2-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 107708333
2-[3-(2-aminoethyl)phenoxy]-N-(3-methoxypropyl)propanamide
CID 60904827
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931
methyl 2-[(3-propan-2-yloxyphenyl)methylamino]propanoate
CID 54959179
2-(4-bromophenoxy)-N-[3-(3-methoxyphenyl)propyl]propanamide
CID 132659559

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-bromoethyl)phenoxy]propanoate?
The IUPAC name of methyl 2-[3-(2-bromoethyl)phenoxy]propanoate (CID 89264130) is methyl 2-[3-(2-bromoethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 2-[3-(2-bromoethyl)phenoxy]propanoate?
The canonical SMILES for methyl 2-[3-(2-bromoethyl)phenoxy]propanoate is COC(=O)C(C)Oc1cccc(CCBr)c1.
What is the InChIKey of methyl 2-[3-(2-bromoethyl)phenoxy]propanoate?
The InChIKey is MWKGOSIGTDIKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-9(12(14)15-2)16-11-5-3-4-10(8-11)6-7-13/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of methyl 2-[3-(2-bromoethyl)phenoxy]propanoate?
methyl 2-[3-(2-bromoethyl)phenoxy]propanoate has a molecular weight of 287.15 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-bromoethyl)phenoxy]propanoate is sourced from PubChem (CID 89264130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).