(2Z)-2-(2H-chromen-3-ylmethylidene)-6-ethoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209466
• Molecular Formular: C20H16O4
• Molecular Mass: 320.33864
• Monoisotopic Mass: 320.10485899
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C20H16O4/c1-2-22-15-7-8-16-18(11-15)24-19(20(16)21)10-13-9-14-5-3-4-6-17(14)23-12-13/h3-11H,2,12H2,1H3/b19-10-
• InChIKey: MVYBHYBKXMGKSN-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-ethoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-ethoxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265376
• PubChem CID: 1786677

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2521226
• LogD (pH = 7.4): 3.2521226
• Log P: 3.2521226
• Molar Refractivity: 92.8353 cm^3
• Polarizability: 34.861485 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds