4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-phenyl-2H-chromen-2-one

• ChemBase ID: 209151
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=C)C)cc2)C)c1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)c1ccccc1
• InChI: InChI=1S/C20H18O3/c1-13(2)12-22-16-9-10-17-14(3)19(15-7-5-4-6-8-15)20(21)23-18(17)11-16/h4-11H,1,12H2,2-3H3
• InChIKey: ITKVHWZSUKZFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-phenylchromen-2-one

Database IDs

• PubChem SID: 164265061
• PubChem CID: 1785709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.567782
• LogD (pH = 7.4): 4.567782
• Log P: 4.567782
• Molar Refractivity: 90.1906 cm^3
• Polarizability: 35.011806 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds