3-benzyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 186693
• Molecular Formular: C27H24O4
• Molecular Mass: 412.47706
• Monoisotopic Mass: 412.16745925
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O[C@H](C(=O)c1ccccc1)C)C)Cc1ccccc1
• Canonical SMILES: O=C([C@@H](Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C27H24O4/c1-17-22-14-15-24(30-19(3)25(28)21-12-8-5-9-13-21)18(2)26(22)31-27(29)23(17)16-20-10-6-4-7-11-20/h4-15,19H,16H2,1-3H3/t19-/m0/s1
• InChIKey: RQWMMUHMMUVBLC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164242603
• PubChem CID: 1631830

CALCULATED PROPERTIES

• Acid pKa: 16.94151
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.213414
• LogD (pH = 7.4): 6.213414
• Log P: 6.213414
• Molar Refractivity: 120.7837 cm^3
• Polarizability: 46.596478 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds