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

• ChemBase ID: 129257
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: COc1ccc(cc1O)/C=C/c1cc(O)cc(c1)O
• Canonical SMILES: COc1ccc(cc1O)/C=C/c1cc(O)cc(c1)O
• InChI: InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
• InChIKey: PHMHDRYYFAYWEG-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol
• IUPAC Traditional name: 5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol
• Synonyms: Protigenin; 3,3',5-trihydroxy-4'-methoxystilbene; Rhapontigenin

Database IDs

• CAS Number: 500-65-2
• PubChem SID: 162223551
• PubChem CID: 5320954
• CHEMBL: 113029
• Wikipedia Title: Rhapontigenin

CALCULATED PROPERTIES

• Acid pKa: 9.075874
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.244605
• LogD (pH = 7.4): 3.2356806
• Log P: 3.2447195
• Molar Refractivity: 73.9187 cm^3
• Polarizability: 27.838408 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true