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

C12H14Br2O3 — CID 171006243

IUPACethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)cc(OC)c1Br
InChIInChI=1S/C12H14Br2O3/c1-3-17-11(15)6-9-4-8(7-13)5-10(16-2)12(9)14/h4-5H,3,6-7H2,1-2H3
InChIKeyXJFQPYVWKIWBCX-UHFFFAOYSA-N
MW366.05 g/mol
LogP3.46
Rot. Bonds5

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

ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate (PubChem CID 171006243) has the molecular formula C12H14Br2O3 and a molecular weight of 366.05 g/mol. Its IUPAC name is ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
PubChem CID171006243
Molecular FormulaC12H14Br2O3
Molecular Weight366.05 g/mol
Exact Mass363.93
IUPAC Nameethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)cc(OC)c1Br
InChIInChI=1S/C12H14Br2O3/c1-3-17-11(15)6-9-4-8(7-13)5-10(16-2)12(9)14/h4-5H,3,6-7H2,1-2H3
InChIKeyXJFQPYVWKIWBCX-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006287
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
ethyl 2-[5-(bromomethyl)-3-chloro-2-methylphenyl]acetate
CID 171012881
ethyl 2-(3-bromo-4-methoxy-2-methylphenyl)acetate
CID 171001780
ethyl 2-[2-bromo-6-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006286
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017711
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890
ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate
CID 171018242
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)acetate
CID 171001723
ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane
CID 139561752
ethyl 2-[5-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate (CID 171006243) is ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate is CCOC(=O)Cc1cc(CBr)cc(OC)c1Br.
What is the InChIKey of ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate?
The InChIKey is XJFQPYVWKIWBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O3/c1-3-17-11(15)6-9-4-8(7-13)5-10(16-2)12(9)14/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate?
ethyl 2-[2-bromo-5-(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-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate is sourced from PubChem (CID 171006243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).