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

• ChemBase ID: 202163
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)(C)C)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C22H20O4/c1-22(2,3)14-8-9-17-15(11-14)16(12-20(23)25-17)19-10-13-6-5-7-18(24-4)21(13)26-19/h5-12H,1-4H3
• InChIKey: DPVORKIRCYPAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258073
• PubChem CID: 909069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.683068
• LogD (pH = 7.4): 4.683068
• Log P: 4.683068
• Molar Refractivity: 108.949 cm^3
• Polarizability: 39.481213 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds