(2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 305563
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c1(cc(c(cc1)C(=O)/C=C/c1ccc(cc1)O)OC)O
• Canonical SMILES: COc1cc(O)ccc1C(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
• InChIKey: PACBGANPVNHGNP-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-deoxysappanchalcone
• Synonyms: Isoliquiritigenin 2'-methyl ether; 2'-O-Methylisoliquiritigenin

Database IDs

• CAS Number: 51828-10-5

CALCULATED PROPERTIES

• Acid pKa: 7.894169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.123786
• LogD (pH = 7.4): 3.0034583
• Log P: 3.1255233
• Molar Refractivity: 77.302 cm^3
• Polarizability: 29.054754 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 98.0