(2E)-1-[5-(benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one

• ChemBase ID: 176101
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c1(ccc(c(c1)C(=O)/C=C/c1ccccc1)O)OCc1ccccc1
• Canonical SMILES: O=C(c1cc(OCc2ccccc2)ccc1O)/C=C/c1ccccc1
• InChI: InChI=1S/C22H18O3/c23-21(13-11-17-7-3-1-4-8-17)20-15-19(12-14-22(20)24)25-16-18-9-5-2-6-10-18/h1-15,24H,16H2/b13-11+
• InChIKey: LYKZDRDBDNAWGK-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[5-(benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[5-(benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
• Synonyms: 5’-Benzyloxy-2’-hydroxychalcone; 1-(5-Benzyloxy-2-hydroxy-phenyl)-3-phenyl-propenone; (2E)-1-[2-Hydroxy-4-(phenylmethoxy)phenyl]-3-phenyl-2-propen-1-one; 3-Oxo-1-phenyl-3-(2'-hydroxy-5-benzyloxyphenyl)propene

Database IDs

• CAS Number: 872131-45-8
• PubChem SID: 164232011
• PubChem CID: 10925552

CALCULATED PROPERTIES

• Acid pKa: 8.592361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.803213
• LogD (pH = 7.4): 5.7767196
• Log P: 5.8035617
• Molar Refractivity: 99.9337 cm^3
• Polarizability: 38.071053 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Orange Solid
• Melting Point: 90-92°C

Safety Information

• Storage Condition: Refrigerator