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

• ChemBase ID: 187280
• Molecular Formular: C21H20O3
• Molecular Mass: 320.3817
• Monoisotopic Mass: 320.1412445
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C21H20O3/c1-14(2)11-12-23-19-10-9-17-18(16-7-5-4-6-8-16)13-20(22)24-21(17)15(19)3/h4-11,13H,12H2,1-3H3
• InChIKey: TWEYRHQQJRXOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 8-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164243190
• PubChem CID: 854105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.933554
• LogD (pH = 7.4): 4.933554
• Log P: 4.933554
• Molar Refractivity: 105.7239 cm^3
• Polarizability: 36.705994 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