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

• ChemBase ID: 201505
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)C)oc2c(c1)cccc2OCC
• Canonical SMILES: CCOc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C22H20O4/c1-4-24-19-7-5-6-15-11-20(26-22(15)19)17-12-21(23)25-18-9-8-14(13(2)3)10-16(17)18/h5-13H,4H2,1-3H3
• InChIKey: XYNKPESGJIWXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-ethoxy-1-benzofuran-2-yl)-6-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 4-(7-ethoxy-1-benzofuran-2-yl)-6-isopropylchromen-2-one

Database IDs

• PubChem SID: 164257415
• PubChem CID: 908875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7398286
• LogD (pH = 7.4): 4.7398286
• Log P: 4.7398286
• Molar Refractivity: 109.2225 cm^3
• Polarizability: 39.48192 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds