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

• ChemBase ID: 200529
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)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
• InChI: InChI=1S/C22H20O3/c1-12(2)15-6-8-20-17(10-15)18(11-21(23)24-20)22-14(4)16-9-13(3)5-7-19(16)25-22/h5-12H,1-4H3
• InChIKey: IWTWDGQLJYLRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256439
• PubChem CID: 1758109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5675344
• LogD (pH = 7.4): 5.5675344
• Log P: 5.5675344
• Molar Refractivity: 108.0931 cm^3
• Polarizability: 38.665043 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