(2E)-3-[4-(benzyloxy)phenyl]-1-[2,4-bis(benzyloxy)-6-hydroxyphenyl]prop-2-en-1-one

• ChemBase ID: 161855
• Molecular Formular: C36H30O5
• Molecular Mass: 542.6204
• Monoisotopic Mass: 542.20932406
• SMILES: c1c(cc(c(c1O)C(=O)/C=C/c1ccc(cc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(c1c(O)cc(cc1OCc1ccccc1)OCc1ccccc1)/C=C/c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C36H30O5/c37-33(21-18-27-16-19-31(20-17-27)39-24-28-10-4-1-5-11-28)36-34(38)22-32(40-25-29-12-6-2-7-13-29)23-35(36)41-26-30-14-8-3-9-15-30/h1-23,38H,24-26H2/b21-18+
• InChIKey: POBAJWKYWOQRCS-DYTRJAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(benzyloxy)phenyl]-1-[2,4-bis(benzyloxy)-6-hydroxyphenyl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-[4-(benzyloxy)phenyl]-1-[2,4-bis(benzyloxy)-6-hydroxyphenyl]prop-2-en-1-one
• Synonyms: (2E)-1-[2-Hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-[4-(phenylmethoxy)phenyl]-2-propen-1-one; E-3-(4-Benzyloxy)-1-(2.4-bisbenzyloxy-6-hydroxy)phenyl)propenone

Database IDs

• CAS Number: 88607-79-8
• PubChem SID: 162255990
• PubChem CID: 13396916

CALCULATED PROPERTIES

• Acid pKa: 8.168029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 8.936241
• LogD (pH = 7.4): 8.869345
• Log P: 8.937165
• Molar Refractivity: 162.0853 cm^3
• Polarizability: 62.30099 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 127-129°C