(2E)-3-{3-ethoxy-4-[2-(4-ethoxyphenoxy)ethoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 231755
• Molecular Formular: C21H24O6
• Molecular Mass: 372.41166
• Monoisotopic Mass: 372.15728849
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCCOc1ccc(cc1)OCC)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OCCOc1ccc(cc1)OCC
• InChI: InChI=1S/C21H24O6/c1-3-24-17-7-9-18(10-8-17)26-13-14-27-19-11-5-16(6-12-21(22)23)15-20(19)25-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,23)/b12-6+
• InChIKey: CBCFLDLFTDHVNP-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03982036
• PubChem SID: 164287665
• PubChem CID: 2366672

CALCULATED PROPERTIES

• Acid pKa: 3.8587458
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3752568
• LogD (pH = 7.4): 0.78632224
• Log P: 4.020738
• Molar Refractivity: 102.4989 cm^3
• Polarizability: 39.55166 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 4.811

Product Information

• Purity: 95%