1-(2-{2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy](2H5)propoxy}phenyl)-3-phenylpropan-1-one

• ChemBase ID: 171199
• Molecular Formular: C33H32O5
• Molecular Mass: 508.60418
• Monoisotopic Mass: 508.22497412
• SMILES: c1cccc(c1OCC(COc1c(cccc1)C(=O)CCc1ccccc1)O)C(=O)CCc1ccccc1
• Canonical SMILES: OC(COc1ccccc1C(=O)CCc1ccccc1)COc1ccccc1C(=O)CCc1ccccc1
• InChI: InChI=1S/C33H32O5/c34-27(23-37-32-17-9-7-15-28(32)30(35)21-19-25-11-3-1-4-12-25)24-38-33-18-10-8-16-29(33)31(36)22-20-26-13-5-2-6-14-26/h1-18,27,34H,19-24H2
• InChIKey: UHIVCAOXVHTEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy](^2H₅)propoxy}phenyl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-(2-{2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy](^2H₅)propoxy}phenyl)-3-phenylpropan-1-one
• Synonyms: 1,1'-[Hydroxypropane-1,3-diylbis(oxy-2,1-phenylene)]bis(3-phenylpropan-1-one)-d5

Database IDs

• PubChem SID: 164227109
• PubChem CID: 71749298

CALCULATED PROPERTIES

• Acid pKa: 13.640608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.5024014
• LogD (pH = 7.4): 6.502401
• Log P: 6.5024014
• Molar Refractivity: 148.4873 cm^3
• Polarizability: 57.78198 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H952502

Labelled Propafenone (P757500) impurity.