methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate

C19H20BrNO6 — CID 36942712

IUPACmethyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCCOc2ccccc2OC)c(Br)c1
InChIInChI=1S/C19H20BrNO6/c1-24-16-5-3-4-6-17(16)26-10-9-21-18(22)12-27-15-8-7-13(11-14(15)20)19(23)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyGJPUCLMLISICNM-UHFFFAOYSA-N
MW438.27 g/mol
LogP2.82
Rot. Bonds9

About methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate

methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate (PubChem CID 36942712) has the molecular formula C19H20BrNO6 and a molecular weight of 438.27 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate
PubChem CID36942712
Molecular FormulaC19H20BrNO6
Molecular Weight438.27 g/mol
Exact Mass437.05
IUPAC Namemethyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCCOc2ccccc2OC)c(Br)c1
InChIInChI=1S/C19H20BrNO6/c1-24-16-5-3-4-6-17(16)26-10-9-21-18(22)12-27-15-8-7-13(11-14(15)20)19(23)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyGJPUCLMLISICNM-UHFFFAOYSA-N
XLogP2.82
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxy-4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoate
CID 8808009
2-(2,4-dichlorophenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 26268404
2-(2-ethoxyphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8961000
N-[2-(2-methoxyphenoxy)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 27894835
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 18198635
2-(2-ethylphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 44669949
methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate
CID 24651307
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 113102607
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387139
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate
CID 170315288

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate (CID 36942712) is methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)NCCOc2ccccc2OC)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate?
The InChIKey is GJPUCLMLISICNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO6/c1-24-16-5-3-4-6-17(16)26-10-9-21-18(22)12-27-15-8-7-13(11-14(15)20)19(23)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate has a molecular weight of 438.27 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 36942712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).