4-(6-methoxy-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one

• ChemBase ID: 198641
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)c1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C22H18O4/c1-12-16-7-6-15(24-2)10-20(16)26-22(12)18-11-21(23)25-19-9-14-5-3-4-13(14)8-17(18)19/h6-11H,3-5H2,1-2H3
• InChIKey: CSXFARLRJHBOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
• IUPAC Traditional name: 4-(6-methoxy-3-methyl-1-benzofuran-2-yl)-6H,7H,8H-cyclopenta[g]chromen-2-one

Database IDs

• PubChem SID: 164254551
• PubChem CID: 907801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.659118
• LogD (pH = 7.4): 4.659118
• Log P: 4.659118
• Molar Refractivity: 108.2055 cm^3
• Polarizability: 38.582703 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds