(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219197
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(cc2)OC/C=C/c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC/C=C/c1ccccc1
• InChI: InChI=1S/C26H22O5/c1-28-22-13-10-19(15-24(22)29-2)16-25-26(27)21-12-11-20(17-23(21)31-25)30-14-6-9-18-7-4-3-5-8-18/h3-13,15-17H,14H2,1-2H3/b9-6+,25-16-
• InChIKey: PAAAYAWBBNGPCZ-VSCIQPPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275107
• PubChem CID: 16409112

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.063649
• LogD (pH = 7.4): 5.063649
• Log P: 5.063649
• Molar Refractivity: 121.3671 cm^3
• Polarizability: 45.935368 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds