5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol

• ChemBase ID: 306324
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(cc(cc(c1)/C=C/c1cc(c(cc1)O)OC)O)O
• Canonical SMILES: COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O
• InChI: InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
• InChIKey: ANNNBEZJTNCXHY-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol
• IUPAC Traditional name: 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol
• Synonyms: Isorhapontigenin

Database IDs

• CAS Number: 32507-66-7

CALCULATED PROPERTIES

• Acid pKa: 9.0942135
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2446098
• LogD (pH = 7.4): 3.2360554
• Log P: 3.2447195
• Molar Refractivity: 73.9187 cm^3
• Polarizability: 27.838398 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder