(2E)-1-(3-hydroxyphenyl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

• ChemBase ID: 217927
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c12c(cc(/C=C/C(=O)c3cc(O)ccc3)cc1OC)OCCO2
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cccc(c2)O)cc2c1OCCO2
• InChI: InChI=1S/C18H16O5/c1-21-16-9-12(10-17-18(16)23-8-7-22-17)5-6-15(20)13-3-2-4-14(19)11-13/h2-6,9-11,19H,7-8H2,1H3/b6-5+
• InChIKey: XZGIIJBYNSBRMX-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-hydroxyphenyl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3-hydroxyphenyl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164273837
• PubChem CID: 16407916

CALCULATED PROPERTIES

• Acid pKa: 8.8938055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.942047
• LogD (pH = 7.4): 2.9285982
• Log P: 2.9422212
• Molar Refractivity: 86.2785 cm^3
• Polarizability: 32.76775 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds