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

• ChemBase ID: 304057
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(c(c(c(c(c1)O)C(=O)/C=C/c1ccccc1)O)OC)OC
• Canonical SMILES: COc1cc(O)c(c(c1OC)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C17H16O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+
• InChIKey: KVDNSLPRNTZIKF-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: pashanone
• Synonyms: 2',6'-Dihydroxy-3',4'-dimethoxychalcone; Pashanone

Database IDs

• CAS Number: 42438-78-8

CALCULATED PROPERTIES

• Acid pKa: 7.4914002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.2634773
• LogD (pH = 7.4): 4.0032907
• Log P: 4.2678523
• Molar Refractivity: 83.7652 cm^3
• Polarizability: 31.587305 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 98.5