ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate

• ChemBase ID: 176463
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: c1c(ccc(c1)CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)CC(=O)OCC
• InChI: InChI=1S/C14H18O4/c1-3-17-13(15)9-11-5-7-12(8-6-11)10-14(16)18-4-2/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: JRSOAUOHTHOAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate
• Synonyms: 1,4-Benzenediacetic Acid Diethyl Ester (9CI); p-Benzenediacetic Acid Diethyl Ester; Diethyl 1,4-Benzenediacetate; NSC 139681; p-Phenylenediacetic Acid Diethyl Ester; 1,4-Phenylenediacetic Acid Diethyl Ester

Database IDs

• CAS Number: 36076-26-3
• PubChem SID: 164232373
• PubChem CID: 284070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2541463
• LogD (pH = 7.4): 2.2541463
• Log P: 2.2541463
• Molar Refractivity: 67.7086 cm^3
• Polarizability: 26.593054 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P319725

1,4-Phenylenediacetic Acid Diethyl Ester is an arendiacetic ester used in the preparation of potent β-3 receptor agonist.

REFERENCES

• Badland, M. et al.: Green Chem., 13, 2888 (2011)