(2E)-3-{2-[4-(benzyloxy)phenoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 40508
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: C(=C\C(=O)O)/c1c(Oc2ccc(OCc3ccccc3)cc2)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C22H18O4/c23-22(24)15-10-18-8-4-5-9-21(18)26-20-13-11-19(12-14-20)25-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,23,24)/b15-10+
• InChIKey: JQMLAYZHMPOUGD-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01568910
• PubChem SID: 162045271
• PubChem CID: 5399142

CALCULATED PROPERTIES

• Acid pKa: 3.760071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4624076
• LogD (pH = 7.4): 1.92291
• Log P: 5.203175
• Molar Refractivity: 100.3765 cm^3
• Polarizability: 38.63303 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 231 - 233 °C; 231-233°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%