1,3-diethyl 2-[(3-methoxyphenyl)methyl]propanedioate

• ChemBase ID: 173109
• Molecular Formular: C15H20O5
• Molecular Mass: 280.3163
• Monoisotopic Mass: 280.13107374
• SMILES: c1cc(cc(c1)CC(C(=O)OCC)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)Cc1cccc(c1)OC
• InChI: InChI=1S/C15H20O5/c1-4-19-14(16)13(15(17)20-5-2)10-11-7-6-8-12(9-11)18-3/h6-9,13H,4-5,10H2,1-3H3
• InChIKey: IVLFUDCYUMLFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(3-methoxyphenyl)methyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(3-methoxyphenyl)methyl]propanedioate
• Synonyms: Diethyl 3-Methoxybenzylmalonate; 2-[(3-Methoxyphenyl)methyl]-propanedioic Acid 1,3-Diethyl Ester

Database IDs

• CAS Number: 61227-48-3
• PubChem SID: 164229019
• PubChem CID: 10356310

CALCULATED PROPERTIES

• Acid pKa: 15.837139
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6379745
• LogD (pH = 7.4): 2.6379745
• Log P: 2.6379745
• Molar Refractivity: 73.7569 cm^3
• Polarizability: 29.1334 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - M265930

Intermediate in the preparation of rac Enterolactone (E558950) and estrogen analogs.