(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-6-(2-oxopropoxy)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208154
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OCC(=O)C)cc2
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)C
• InChI: InChI=1S/C21H18O5/c1-14(22)13-25-16-10-11-17-20(12-16)26-19(21(17)23)9-5-7-15-6-3-4-8-18(15)24-2/h3-12H,13H2,1-2H3/b7-5+,19-9-
• InChIKey: JLZMESZGDXFGGV-GIRMVSSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-6-(2-oxopropoxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164264064
• PubChem CID: 1782850

CALCULATED PROPERTIES

• Acid pKa: 18.276054
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2217562
• LogD (pH = 7.4): 3.2217562
• Log P: 3.2217562
• Molar Refractivity: 99.927 cm^3
• Polarizability: 37.506977 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds