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

• ChemBase ID: 186434
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)c1ccccc1)C)C)C
• Canonical SMILES: CC(C(=O)c1ccccc1)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C21H20O4/c1-12-13(2)21(23)25-20-14(3)18(11-10-17(12)20)24-15(4)19(22)16-8-6-5-7-9-16/h5-11,15H,1-4H3
• InChIKey: LWLWMKZVJACQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242344
• PubChem CID: 3767081

CALCULATED PROPERTIES

• Acid pKa: 16.9416
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.635041
• LogD (pH = 7.4): 4.635041
• Log P: 4.635041
• Molar Refractivity: 96.0877 cm^3
• Polarizability: 36.989773 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds