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

• ChemBase ID: 183581
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=C)C)c1ccccc1
• Canonical SMILES: CC(=C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C19H16O4/c1-12(2)11-22-14-8-15(20)19-16(21)10-17(23-18(19)9-14)13-6-4-3-5-7-13/h3-10,20H,1,11H2,2H3
• InChIKey: PDNOGDKAVIGMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-[(2-methylprop-2-en-1-yl)oxy]-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-7-[(2-methylprop-2-en-1-yl)oxy]-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164239491
• PubChem CID: 5350858

CALCULATED PROPERTIES

• Acid pKa: 8.554981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.13038
• LogD (pH = 7.4): 4.101626
• Log P: 4.1307597
• Molar Refractivity: 88.86 cm^3
• Polarizability: 33.67135 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds