benzyl 2-{[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 201733
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OCC(=O)OCc1ccccc1)cc2
• Canonical SMILES: O=C(OCc1ccccc1)COc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C22H16O6/c23-21(27-13-15-5-2-1-3-6-15)14-26-17-8-9-18-19(11-17)28-20(22(18)24)12-16-7-4-10-25-16/h1-12H,13-14H2/b20-12-
• InChIKey: LNYZMWNTPBGHGH-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-{[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: benzyl 2-{[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164257643
• PubChem CID: 1761555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4532
• LogD (pH = 7.4): 3.4532
• Log P: 3.4532
• Molar Refractivity: 101.3667 cm^3
• Polarizability: 38.71197 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds