(2Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-phenylprop-2-enoic acid

• ChemBase ID: 232794
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: C(=C\c1cc(c(cc1)O)OCC)(\C(=O)O)/c1ccccc1
• Canonical SMILES: CCOc1cc(ccc1O)/C=C(/c1ccccc1)\C(=O)O
• InChI: InChI=1S/C17H16O4/c1-2-21-16-11-12(8-9-15(16)18)10-14(17(19)20)13-6-4-3-5-7-13/h3-11,18H,2H2,1H3,(H,19,20)/b14-10-
• InChIKey: MWAIANWSNPYYIQ-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-phenylprop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-phenylprop-2-enoic acid
• Synonyms: (2Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-phenylacrylic acid

Database IDs

• CAS Number: 87751-73-3
• MDL Number: MFCD04625515
• PubChem SID: 164288704
• PubChem CID: 2405247

CALCULATED PROPERTIES

• Acid pKa: 3.3132243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5294307
• LogD (pH = 7.4): 0.2751477
• Log P: 3.6997454
• Molar Refractivity: 80.7047 cm^3
• Polarizability: 30.81338 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.298

Product Information

• Purity: 95%