6-tert-butyl-4-(3,5-dimethyl-1-benzofuran-2-yl)-2H-chromen-2-one

• ChemBase ID: 198652
• Molecular Formular: C23H22O3
• Molecular Mass: 346.41898
• Monoisotopic Mass: 346.15689456
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)(C)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C23H22O3/c1-13-6-8-19-16(10-13)14(2)22(26-19)18-12-21(24)25-20-9-7-15(11-17(18)20)23(3,4)5/h6-12H,1-5H3
• InChIKey: RDIRVOOEFJSPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-4-(3,5-dimethyl-1-benzofuran-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-tert-butyl-4-(3,5-dimethyl-1-benzofuran-2-yl)chromen-2-one

Database IDs

• PubChem SID: 164254562
• PubChem CID: 1753067

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.867582
• LogD (pH = 7.4): 5.867582
• Log P: 5.867582
• Molar Refractivity: 112.5682 cm^3
• Polarizability: 40.510185 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds