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

• ChemBase ID: 196973
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCCC2)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc1CCCCc1c2
• InChI: InChI=1S/C22H18O4/c1-24-18-8-4-7-15-11-20(26-22(15)18)17-12-21(23)25-19-10-14-6-3-2-5-13(14)9-16(17)19/h4,7-12H,2-3,5-6H2,1H3
• InChIKey: KAJZBFVTDCPFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252883
• PubChem CID: 907436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5902658
• LogD (pH = 7.4): 4.5902658
• Log P: 4.5902658
• Molar Refractivity: 107.7653 cm^3
• Polarizability: 38.669315 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