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

• ChemBase ID: 173108
• Molecular Formular: C15H18O5
• Molecular Mass: 278.30042
• Monoisotopic Mass: 278.11542368
• SMILES: c1cc(cc(c1)C=C(C(=O)OCC)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)C(=Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C15H18O5/c1-4-19-14(16)13(15(17)20-5-2)10-11-7-6-8-12(9-11)18-3/h6-10H,4-5H2,1-3H3
• InChIKey: IKPJWXIDYODYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(3-methoxyphenyl)methylidene]propanedioate
• IUPAC Traditional name: diethylmalonate,3-meo benzal
• Synonyms: Diethyl m-methoxybenzylidene malonate; NSC 637151; 2-[(3-Methoxyphenyl)methylene]-propanedioic Acid 1,3-Diethyl Ester

Database IDs

• CAS Number: 6771-54-6
• PubChem SID: 164229018
• PubChem CID: 367430

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0377288
• LogD (pH = 7.4): 3.0377288
• Log P: 3.0377288
• Molar Refractivity: 74.6328 cm^3
• Polarizability: 28.956596 Å^3
• Polar Surface Area: 61.83 Å^2

PROPERTIES

Physical Property

• Solubility: Ether; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - M265925

Used in the preparation of rac Enterolactone (E558950).