ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate

C12H14Br2O3 — CID 171006287

IUPACethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(Br)cc(OC)c1CBr
InChIInChI=1S/C12H14Br2O3/c1-3-17-12(15)5-8-4-9(14)6-11(16-2)10(8)7-13/h4,6H,3,5,7H2,1-2H3
InChIKeyDOOMZOPWRXIFII-UHFFFAOYSA-N
MW366.05 g/mol
LogP3.46
Rot. Bonds5

About ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate

ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate (PubChem CID 171006287) has the molecular formula C12H14Br2O3 and a molecular weight of 366.05 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
PubChem CID171006287
Molecular FormulaC12H14Br2O3
Molecular Weight366.05 g/mol
Exact Mass363.93
IUPAC Nameethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(Br)cc(OC)c1CBr
InChIInChI=1S/C12H14Br2O3/c1-3-17-12(15)5-8-4-9(14)6-11(16-2)10(8)7-13/h4,6H,3,5,7H2,1-2H3
InChIKeyDOOMZOPWRXIFII-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 53.46
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-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017711
ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006243
ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate
CID 171006790
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
CID 171023295
methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017298
ethyl 2-[2-bromo-6-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006286
ethyl 2-(2,4-diiodo-6-methoxyphenyl)acetate
CID 165355692
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
ethyl 2-(3,5-dibromo-2-fluorophenyl)acetate
CID 121228103
ethyl 2-(3-bromo-4-methoxy-2-methylphenyl)acetate
CID 171001780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate (CID 171006287) is ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate is CCOC(=O)Cc1cc(Br)cc(OC)c1CBr.
What is the InChIKey of ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate?
The InChIKey is DOOMZOPWRXIFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O3/c1-3-17-12(15)5-8-4-9(14)6-11(16-2)10(8)7-13/h4,6H,3,5,7H2,1-2H3.
What are the key properties of ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate?
ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate has a molecular weight of 366.05 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate is sourced from PubChem (CID 171006287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).