5,7-bis(benzyloxy)-2-[4-(benzyloxy)phenyl]-4H-chromen-4-one

• ChemBase ID: 162175
• Molecular Formular: C36H28O5
• Molecular Mass: 540.60452
• Monoisotopic Mass: 540.193674
• SMILES: c1c(cc(c2c1oc(cc2=O)c1ccc(cc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=c1cc(oc2c1c(OCc1ccccc1)cc(c2)OCc1ccccc1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C36H28O5/c37-32-22-33(29-16-18-30(19-17-29)38-23-26-10-4-1-5-11-26)41-35-21-31(39-24-27-12-6-2-7-13-27)20-34(36(32)35)40-25-28-14-8-3-9-15-28/h1-22H,23-25H2
• InChIKey: QEKMTUHCVIGYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(benzyloxy)-2-[4-(benzyloxy)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: 5,7-bis(benzyloxy)-2-[4-(benzyloxy)phenyl]chromen-4-one
• Synonyms: 5,7-Bis(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-4H-1-benzopyran-4-one; 4',5,7-Tris(benzyloxy)flavone; 5,7-Bis-(benzyloxy)-2-(4-(benzyloxy)phenyl)-4H-chromen-4-one

Database IDs

• CAS Number: 96333-59-4
• PubChem SID: 162256310
• PubChem CID: 11180247

CALCULATED PROPERTIES

• Acid pKa: 15.513862
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.667791
• LogD (pH = 7.4): 7.6677904
• Log P: 7.667791
• Molar Refractivity: 160.1986 cm^3
• Polarizability: 61.624943 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 60-62°C