3-(ethoxycarbonyl)-4,4-diphenylbut-3-enoic acid

• ChemBase ID: 40964
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: C(=C(\c1ccccc1)/c1ccccc1)(\C(=O)OCC)/CC(=O)O
• Canonical SMILES: CCOC(=O)/C(=C(\c1ccccc1)/c1ccccc1)/CC(=O)O
• InChI: InChI=1S/C19H18O4/c1-2-23-19(22)16(13-17(20)21)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,21)
• InChIKey: DLPKPLGMFNWETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)-4,4-diphenylbut-3-enoic acid
• IUPAC Traditional name: 3-(ethoxycarbonyl)-4,4-diphenylbut-3-enoic acid
• Synonyms: 3-(Ethoxycarbonyl)-4,4-diphenyl-3-butenoic acid

Database IDs

• CAS Number: 5438-22-2
• MDL Number: MFCD00215361
• PubChem SID: 162045727
• PubChem CID: 226295

CALCULATED PROPERTIES

• Acid pKa: 4.320398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6197214
• LogD (pH = 7.4): 0.87714887
• Log P: 3.8251975
• Molar Refractivity: 96.7538 cm^3
• Polarizability: 33.906796 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%