4-(7-ethoxy-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one

• ChemBase ID: 199863
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCC2)oc2c(c1)cccc2OCC
• Canonical SMILES: CCOc1cccc2c1oc(c2)c1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C22H18O4/c1-2-24-18-8-4-7-15-11-20(26-22(15)18)17-12-21(23)25-19-10-14-6-3-5-13(14)9-16(17)19/h4,7-12H,2-3,5-6H2,1H3
• InChIKey: NCLCHOBYPWZXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-ethoxy-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
• IUPAC Traditional name: 4-(7-ethoxy-1-benzofuran-2-yl)-6H,7H,8H-cyclopenta[g]chromen-2-one

Database IDs

• PubChem SID: 164255773
• PubChem CID: 908286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.502505
• LogD (pH = 7.4): 4.502505
• Log P: 4.502505
• Molar Refractivity: 107.9129 cm^3
• Polarizability: 38.669167 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