4-(3,5-dimethyl-1-benzofuran-2-yl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one

• ChemBase ID: 200944
• Molecular Formular: C23H20O3
• Molecular Mass: 344.4031
• Monoisotopic Mass: 344.1412445
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCCC2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc1CCCCc1c2
• InChI: InChI=1S/C23H20O3/c1-13-7-8-20-17(9-13)14(2)23(26-20)19-12-22(24)25-21-11-16-6-4-3-5-15(16)10-18(19)21/h7-12H,3-6H2,1-2H3
• InChIKey: ORWYEHSHKPSWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one
• IUPAC Traditional name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-6H,7H,8H,9H-cyclohexa[g]chromen-2-one

Database IDs

• PubChem SID: 164256854
• PubChem CID: 1806022

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.77478
• LogD (pH = 7.4): 5.77478
• Log P: 5.77478
• Molar Refractivity: 111.3845 cm^3
• Polarizability: 39.69334 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