(2E)-1-[2-(benzyloxy)-4-methoxyphenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

• ChemBase ID: 184710
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c1(c(cc(cc1)OC)OCc1ccccc1)C(=O)/C=C/c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)OCc1ccccc1)C(=O)/C=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H22O5/c1-27-20-9-10-21(24(16-20)30-17-19-5-3-2-4-6-19)22(26)11-7-18-8-12-23-25(15-18)29-14-13-28-23/h2-12,15-16H,13-14,17H2,1H3/b11-7+
• InChIKey: WKGMPTDXBKVASB-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[2-(benzyloxy)-4-methoxyphenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[2-(benzyloxy)-4-methoxyphenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164240620
• PubChem CID: 5928690

CALCULATED PROPERTIES

• Acid pKa: 16.630527
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.812588
• LogD (pH = 7.4): 4.812588
• Log P: 4.812588
• Molar Refractivity: 115.3734 cm^3
• Polarizability: 44.262863 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds