benzyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 200973
• Molecular Formular: C27H22O6
• Molecular Mass: 442.45998
• Monoisotopic Mass: 442.14163842
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OCC(=O)OCc1ccccc1)cc2
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H22O6/c1-30-23-12-6-5-10-20(23)11-7-13-24-27(29)22-15-14-21(16-25(22)33-24)31-18-26(28)32-17-19-8-3-2-4-9-19/h2-16H,17-18H2,1H3/b11-7+,24-13-
• InChIKey: LACAKMQUQHNQLP-KNXZYVGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: benzyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164256883
• PubChem CID: 1806104

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.762498
• LogD (pH = 7.4): 4.762498
• Log P: 4.762498
• Molar Refractivity: 125.7576 cm^3
• Polarizability: 47.78838 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds