(2Z)-2-(furan-2-ylmethylidene)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 202156
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OCC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C22H16O6/c1-25-15-6-4-14(5-7-15)19(23)13-27-17-8-9-18-20(11-17)28-21(22(18)24)12-16-3-2-10-26-16/h2-12H,13H2,1H3/b21-12-
• InChIKey: RXGSXMMIMHZTCW-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(furan-2-ylmethylidene)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(furan-2-ylmethylidene)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164258066
• PubChem CID: 1763348

CALCULATED PROPERTIES

• Acid pKa: 16.851444
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1794007
• LogD (pH = 7.4): 3.1794007
• Log P: 3.1794007
• Molar Refractivity: 102.2653 cm^3
• Polarizability: 38.67808 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