(2E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 231752
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCCOc1ccccc1)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OCCOc1ccccc1
• InChI: InChI=1S/C19H20O5/c1-2-22-18-14-15(9-11-19(20)21)8-10-17(18)24-13-12-23-16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H,20,21)/b11-9+
• InChIKey: SFOZXAJMWIBUNF-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[3-Ethoxy-4-(2-phenoxy-ethoxy)-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD03982037
• PubChem SID: 164287662
• PubChem CID: 2366677

CALCULATED PROPERTIES

• Acid pKa: 3.8587458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1761203
• LogD (pH = 7.4): 0.5871855
• Log P: 3.8216014
• Molar Refractivity: 91.2871 cm^3
• Polarizability: 35.186157 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 4.193

Product Information

• Purity: 95%