4-(3,5-dimethyl-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one

• ChemBase ID: 199821
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCC2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C22H18O3/c1-12-6-7-19-16(8-12)13(2)22(25-19)18-11-21(23)24-20-10-15-5-3-4-14(15)9-17(18)20/h6-11H,3-5H2,1-2H3
• InChIKey: BRIMKPLEAXISRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
• IUPAC Traditional name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-6H,7H,8H-cyclopenta[g]chromen-2-one

Database IDs

• PubChem SID: 164255731
• PubChem CID: 908274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.330211
• LogD (pH = 7.4): 5.330211
• Log P: 5.330211
• Molar Refractivity: 106.7835 cm^3
• Polarizability: 37.84779 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