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

• ChemBase ID: 194950
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)c1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C20H18O3/c1-13(2)12-22-16-9-10-17-18(11-16)23-14(3)19(20(17)21)15-7-5-4-6-8-15/h4-11H,1,12H2,2-3H3
• InChIKey: MKPHGAJFBAFJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250860
• PubChem CID: 907013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3565807
• LogD (pH = 7.4): 4.3565807
• Log P: 4.3565807
• Molar Refractivity: 91.4672 cm^3
• Polarizability: 34.921974 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