1,3-diethyl 2-[(4-methoxyphenyl)methylidene]propanedioate

• ChemBase ID: 40074
• Molecular Formular: C15H18O5
• Molecular Mass: 278.30042
• Monoisotopic Mass: 278.11542368
• SMILES: C(=Cc1ccc(cc1)OC)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Cc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C15H18O5/c1-4-19-14(16)13(15(17)20-5-2)10-11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3
• InChIKey: KUBLMWHFTKNBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(4-methoxyphenyl)methylidene]propanedioate
• IUPAC Traditional name: diethylmalonate,4-meo benzal
• Synonyms: Diethyl 2-[(4-methoxyphenyl)methylene]malonate; Diethyl 2-(4-methoxybenzylidene)malonate

Database IDs

• CAS Number: 6768-23-6
• MDL Number: MFCD00182557
• PubChem SID: 162044837
• PubChem CID: 81238

CALCULATED PROPERTIES

• 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: 28.955866 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156 - 158 °C @ 0.1mm Hg; 156-158°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%