ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate

C12H14BrClO4 — CID 62224558

IUPACethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
SMILESCCOC(=O)C(Cl)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H14BrClO4/c1-4-18-12(15)11(14)7-5-9(16-2)10(17-3)6-8(7)13/h5-6,11H,4H2,1-3H3
InChIKeyDEGIMARPAJFATG-UHFFFAOYSA-N
MW337.60 g/mol
LogP3.31
Rot. Bonds5

About ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate

ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate (PubChem CID 62224558) has the molecular formula C12H14BrClO4 and a molecular weight of 337.60 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
PubChem CID62224558
Molecular FormulaC12H14BrClO4
Molecular Weight337.60 g/mol
Exact Mass335.98
IUPAC Nameethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
SMILESCCOC(=O)C(Cl)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H14BrClO4/c1-4-18-12(15)11(14)7-5-9(16-2)10(17-3)6-8(7)13/h5-6,11H,4H2,1-3H3
InChIKeyDEGIMARPAJFATG-UHFFFAOYSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate
CID 25138585
2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223781
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 10345147
ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
CID 116863130
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821
ethyl 2-(5-bromo-4-methoxy-2-methylphenyl)-2-hydroxyacetate
CID 117487986
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate?
The IUPAC name of ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate (CID 62224558) is ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate.
What is the SMILES notation for ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate?
The canonical SMILES for ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate is CCOC(=O)C(Cl)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate?
The InChIKey is DEGIMARPAJFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO4/c1-4-18-12(15)11(14)7-5-9(16-2)10(17-3)6-8(7)13/h5-6,11H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate?
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate has a molecular weight of 337.60 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate is sourced from PubChem (CID 62224558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).