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

• ChemBase ID: 200126
• Molecular Formular: C21H16O3
• Molecular Mass: 316.34994
• Monoisotopic Mass: 316.10994437
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCC2)oc2c(c1C)cccc2
• Canonical SMILES: O=c1oc2cc3CCCc3cc2c(c1)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H16O3/c1-12-15-7-2-3-8-18(15)24-21(12)17-11-20(22)23-19-10-14-6-4-5-13(14)9-16(17)19/h2-3,7-11H,4-6H2,1H3
• InChIKey: DZSKKFSLXOSABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256036
• PubChem CID: 908376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8167896
• LogD (pH = 7.4): 4.8167896
• Log P: 4.8167896
• Molar Refractivity: 101.7423 cm^3
• Polarizability: 36.083035 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds