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

• ChemBase ID: 231860
• Molecular Formular: C19H19FO5
• Molecular Mass: 346.3495632
• Monoisotopic Mass: 346.12165193
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCCOc1ccc(F)cc1)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H19FO5/c1-2-23-18-13-14(4-10-19(21)22)3-9-17(18)25-12-11-24-16-7-5-15(20)6-8-16/h3-10,13H,2,11-12H2,1H3,(H,21,22)/b10-4+
• InChIKey: FAHGSYHYYHTIGB-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03983094
• PubChem SID: 164287770
• PubChem CID: 2367447

CALCULATED PROPERTIES

• Acid pKa: 3.8587458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3188221
• LogD (pH = 7.4): 0.7298875
• Log P: 3.9643033
• Molar Refractivity: 91.5035 cm^3
• Polarizability: 34.882393 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 4.476

Product Information

• Purity: 95%