(2E)-3-[4-(benzyloxy)-3-ethoxyphenyl]prop-2-enoic acid

• ChemBase ID: 231920
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: C(=O)(/C=C/c1cc(c(OCc2ccccc2)cc1)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1
• InChI: InChI=1S/C18H18O4/c1-2-21-17-12-14(9-11-18(19)20)8-10-16(17)22-13-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,19,20)/b11-9+
• InChIKey: ZRGFXHPPBGPRIU-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(benzyloxy)-3-ethoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(benzyloxy)-3-ethoxyphenyl]prop-2-enoic acid
• Synonyms: 3-(4-Benzyloxy-3-ethoxy-phenyl)-acrylic acid; (2E)-3-[4-(benzyloxy)-3-ethoxyphenyl]acrylic acid

Database IDs

• CAS Number: 565174-23-4
• MDL Number: MFCD02256214
• PubChem SID: 164287830
• PubChem CID: 2064018

CALCULATED PROPERTIES

• Acid pKa: 3.874979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2722042
• LogD (pH = 7.4): 0.6756866
• Log P: 3.9020247
• Molar Refractivity: 85.3475 cm^3
• Polarizability: 32.658257 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.194

Product Information

• Purity: 95%