(2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 305947
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(cc(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)OC)O
• Canonical SMILES: COc1cc(O)cc(c1C(=O)/C=C/c1ccc(cc1)O)OC
• InChI: InChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+
• InChIKey: SJULMVKFURWCFM-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 2'-O-Methylhelichrysetin

Database IDs

• CAS Number: 123316-64-3

CALCULATED PROPERTIES

• Acid pKa: 7.956543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.966347
• LogD (pH = 7.4): 2.8602843
• Log P: 2.967852
• Molar Refractivity: 83.7652 cm^3
• Polarizability: 31.583263 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder