methyl 4-({[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase ID: 201248
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C22H16O6/c1-25-22(24)15-6-4-14(5-7-15)13-27-17-8-9-18-19(11-17)28-20(21(18)23)12-16-3-2-10-26-16/h2-12H,13H2,1H3/b20-12-
• InChIKey: PYFVOLRJNMNMFW-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164257158
• PubChem CID: 1759422

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8327997
• LogD (pH = 7.4): 3.8327997
• Log P: 3.8327997
• Molar Refractivity: 102.5383 cm^3
• Polarizability: 38.682255 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds