(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-phenylprop-2-enoic acid

• ChemBase ID: 258251
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(=C\c1cc(c(cc1)O)OC)(/C(=O)O)\c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)/C=C(\c1ccccc1)/C(=O)O
• InChI: InChI=1S/C16H14O4/c1-20-15-10-11(7-8-14(15)17)9-13(16(18)19)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,18,19)/b13-9+
• InChIKey: ARPNBQDBKNKVII-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-phenylprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-phenylprop-2-enoic acid
• Synonyms: (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-phenylacrylic acid

Database IDs

• MDL Number: MFCD11857784
• PubChem SID: 164314161
• PubChem CID: 24885720

CALCULATED PROPERTIES

• Acid pKa: 3.7386515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5814586
• LogD (pH = 7.4): 0.05215964
• Log P: 3.3429375
• Molar Refractivity: 75.9561 cm^3
• Polarizability: 28.972775 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.769

Product Information

• Purity: 95%