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

• ChemBase ID: 199845
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCCC2)oc2c(c1C)cccc2
• Canonical SMILES: O=c1oc2cc3CCCCc3cc2c(c1)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C22H18O3/c1-13-16-8-4-5-9-19(16)25-22(13)18-12-21(23)24-20-11-15-7-3-2-6-14(15)10-17(18)20/h4-5,8-12H,2-3,6-7H2,1H3
• InChIKey: MGDACAJXVFWMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255755
• PubChem CID: 908283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2613583
• LogD (pH = 7.4): 5.2613583
• Log P: 5.2613583
• Molar Refractivity: 106.3433 cm^3
• Polarizability: 37.928555 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds