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

C12H14Br2O2 — CID 83197105

IUPACethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1ccc(Br)cc1C
InChIInChI=1S/C12H14Br2O2/c1-3-16-12(15)11(14)7-9-4-5-10(13)6-8(9)2/h4-6,11H,3,7H2,1-2H3
InChIKeyAZDUXCDZHAVINQ-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.63
Rot. Bonds4

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

ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate (PubChem CID 83197105) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
PubChem CID83197105
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Nameethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1ccc(Br)cc1C
InChIInChI=1S/C12H14Br2O2/c1-3-16-12(15)11(14)7-9-4-5-10(13)6-8(9)2/h4-6,11H,3,7H2,1-2H3
InChIKeyAZDUXCDZHAVINQ-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate
CID 79021527
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
4-bromo-1-(ethoxymethyl)-2-methylbenzene
CID 117219809
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
CID 83197179
ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
CID 129390937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate?
The IUPAC name of ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate (CID 83197105) is ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate?
The canonical SMILES for ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate is CCOC(=O)C(Br)Cc1ccc(Br)cc1C.
What is the InChIKey of ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate?
The InChIKey is AZDUXCDZHAVINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-3-16-12(15)11(14)7-9-4-5-10(13)6-8(9)2/h4-6,11H,3,7H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate?
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate has a molecular weight of 350.05 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate is sourced from PubChem (CID 83197105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).