4-(7-ethoxy-1-benzofuran-2-yl)-6,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 201534
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)C)C)oc2c(c1)cccc2OCC
• Canonical SMILES: CCOc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C21H18O4/c1-4-23-17-7-5-6-14-10-19(25-21(14)17)16-11-20(22)24-18-9-13(3)12(2)8-15(16)18/h5-11H,4H2,1-3H3
• InChIKey: NKVNUGWGRSRNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-ethoxy-1-benzofuran-2-yl)-6,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(7-ethoxy-1-benzofuran-2-yl)-6,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164257444
• PubChem CID: 908887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.521662
• LogD (pH = 7.4): 4.521662
• Log P: 4.521662
• Molar Refractivity: 105.1141 cm^3
• Polarizability: 37.560287 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds