2-(benzyloxy)-5-[(E)-2-[2,5-bis(benzyloxy)phenyl]ethenyl]benzoic acid

• ChemBase ID: 161854
• Molecular Formular: C36H30O5
• Molecular Mass: 542.6204
• Monoisotopic Mass: 542.20932406
• SMILES: c1cc(cc(c1OCc1ccccc1)/C=C/c1ccc(c(c1)C(=O)O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OC(=O)c1cc(/C=C/c2cc(OCc3ccccc3)ccc2OCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H30O5/c37-36(38)33-22-27(17-20-35(33)41-26-30-14-8-3-9-15-30)16-18-31-23-32(39-24-28-10-4-1-5-11-28)19-21-34(31)40-25-29-12-6-2-7-13-29/h1-23H,24-26H2,(H,37,38)/b18-16+
• InChIKey: ZWCDVZXJPYEJDC-FBMGVBCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-[(E)-2-[2,5-bis(benzyloxy)phenyl]ethenyl]benzoic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-[(E)-2-[2,5-bis(benzyloxy)phenyl]ethenyl]benzoic acid
• Synonyms: (E)-5-[2-[2,5-bis(Phenylmethoxy)phenyl]ethenyl]-2-(phenylmethoxy)-benzoic Acid; (E)-5-[2-(Beznyloxy)2-[2,5-bis(benzyloxy)phenyl]ethenyl]-benzoic Acid

Database IDs

• CAS Number: 150258-61-0
• PubChem SID: 162255989
• PubChem CID: 10459986

CALCULATED PROPERTIES

• Acid pKa: 3.6409547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.8152413
• LogD (pH = 7.4): 5.3427696
• Log P: 8.671075
• Molar Refractivity: 161.9964 cm^3
• Polarizability: 62.195152 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; THF
• Apperance: White Solid