6-tert-butyl-4-(7-ethoxy-1-benzofuran-2-yl)-2H-chromen-2-one

• ChemBase ID: 201131
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)(C)C)oc2c(c1)cccc2OCC
• Canonical SMILES: CCOc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C23H22O4/c1-5-25-19-8-6-7-14-11-20(27-22(14)19)17-13-21(24)26-18-10-9-15(12-16(17)18)23(2,3)4/h6-13H,5H2,1-4H3
• InChIKey: ZZAQVSRSGJEAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-4-(7-ethoxy-1-benzofuran-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-tert-butyl-4-(7-ethoxy-1-benzofuran-2-yl)chromen-2-one

Database IDs

• PubChem SID: 164257041
• PubChem CID: 1759115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0398755
• LogD (pH = 7.4): 5.0398755
• Log P: 5.0398755
• Molar Refractivity: 113.6976 cm^3
• Polarizability: 41.325848 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds