1,3-dimethoxy-5-[(E)-2-[4-methoxy(1,2,3,4,5,6-13C6)phenyl]ethenyl]benzene

• ChemBase ID: 177423
• Molecular Formular: C17H18O3
• Molecular Mass: 276.27894903
• Monoisotopic Mass: 276.14572346
• SMILES: c1(cc(cc(c1)/C=C/[13c]1[13cH][13cH][13c]([13cH][13cH]1)OC)OC)OC
• Canonical SMILES: CO[13c]1[13cH][13cH][13c]([13cH][13cH]1)/C=C/c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+/i6+1,7+1,8+1,9+1,13+1,15+1
• InChIKey: GDHNBPHYVRHYCC-CVCCECKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-5-[(E)-2-[4-methoxy(1,2,3,4,5,6-^1^3C₆)phenyl]ethenyl]benzene
• IUPAC Traditional name: 1,3-dimethoxy-5-[(E)-2-[4-methoxy(1,2,3,4,5,6-^1^3C₆)phenyl]ethenyl]benzene
• Synonyms: 1,3-Dimethoxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]benzene-13C6; (E)-1,3-Dimethoxy-5-(4-methoxystyryl)benzene-13C6; (E)-3,4',5-Trimethoxystilbene-13C6; 3,5,4'-Trimethoxy-trans-stilbene-13C6; Tri-O-methylresveratrol-13C6; Resveratrol-13C6 Trimethyl Ether

Database IDs

• PubChem SID: 164233333
• PubChem CID: 46782871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.840073
• LogD (pH = 7.4): 3.840073
• Log P: 3.840073
• Molar Refractivity: 80.9024 cm^3
• Polarizability: 31.073248 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Transparent Oil

DETAILS

Toronto Research Chemicals - R150052

A isotope Labelled resveratrol analog with a variety of pharmacology action, including anti-cancer properties, anti-allergic activity, estrogenic activity, antiangiogenic activity, and vascular-targeting activity against microtubule-destabilization.

REFERENCES

• Cushman, M., et al.: J. Med. Chem., 34, 2579 (1991)
• Shimada, T., et al.: Cancer Res., 56, 2979 (1991)
• Cardile, V., etal.: Bioorg. Chem. 33, 22 (2005).