ethyl 2-bromo-3-(4-methoxyphenyl)propanoate

C12H15BrO3 — CID 4737532

IUPACethyl 2-bromo-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1ccc(OC)cc1
InChIInChI=1S/C12H15BrO3/c1-3-16-12(14)11(13)8-9-4-6-10(15-2)7-5-9/h4-7,11H,3,8H2,1-2H3
InChIKeyNDDMMJPAELLSAK-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.56
Rot. Bonds5

About ethyl 2-bromo-3-(4-methoxyphenyl)propanoate

ethyl 2-bromo-3-(4-methoxyphenyl)propanoate (PubChem CID 4737532) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl 2-bromo-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(4-methoxyphenyl)propanoate
PubChem CID4737532
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nameethyl 2-bromo-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1ccc(OC)cc1
InChIInChI=1S/C12H15BrO3/c1-3-16-12(14)11(13)8-9-4-6-10(15-2)7-5-9/h4-7,11H,3,8H2,1-2H3
InChIKeyNDDMMJPAELLSAK-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

ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate
CID 132573295
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-(2-ethoxyphenoxy)-3-(4-methoxyphenyl)propanoate
CID 19886522
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-bromo-3-(4-methoxyphenyl)propanoate (CID 4737532) is ethyl 2-bromo-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-bromo-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-bromo-3-(4-methoxyphenyl)propanoate is CCOC(=O)C(Br)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-bromo-3-(4-methoxyphenyl)propanoate?
The InChIKey is NDDMMJPAELLSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-16-12(14)11(13)8-9-4-6-10(15-2)7-5-9/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-(4-methoxyphenyl)propanoate?
ethyl 2-bromo-3-(4-methoxyphenyl)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 ethyl 2-bromo-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 4737532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).