(2E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 304075
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c1(cc(c(c(c1)O)C(=O)/C=C/c1ccccc1)O)OC
• Canonical SMILES: COc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+
• InChIKey: CUGDOWNTXKLQMD-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one
• Synonyms: 2',6'-Dihydroxy-4'-methoxychalcone; Pinostrobin chalcone

Database IDs

• CAS Number: 18956-15-5

CALCULATED PROPERTIES

• Acid pKa: 6.958059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4107485
• LogD (pH = 7.4): 3.8173027
• Log P: 4.4255233
• Molar Refractivity: 77.302 cm^3
• Polarizability: 29.058317 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