4-(6-methoxy-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one

• ChemBase ID: 197685
• Molecular Formular: C23H20O4
• Molecular Mass: 360.4025
• Monoisotopic Mass: 360.13615912
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)c1cc(=O)oc2c1cc1CCCCc1c2
• InChI: InChI=1S/C23H20O4/c1-13-17-8-7-16(25-2)11-21(17)27-23(13)19-12-22(24)26-20-10-15-6-4-3-5-14(15)9-18(19)20/h7-12H,3-6H2,1-2H3
• InChIKey: FSMVINHDFPYTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one
• IUPAC Traditional name: 4-(6-methoxy-3-methyl-1-benzofuran-2-yl)-6H,7H,8H,9H-cyclohexa[g]chromen-2-one

Database IDs

• PubChem SID: 164253595
• PubChem CID: 1522968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.103687
• LogD (pH = 7.4): 5.103687
• Log P: 5.103687
• Molar Refractivity: 112.8065 cm^3
• Polarizability: 40.42669 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds