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

• ChemBase ID: 180691
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC=C(C)C)c1ccccc1
• Canonical SMILES: CC(=CCOc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C20H18O4/c1-13(2)8-9-23-15-10-16(21)20-17(22)12-18(24-19(20)11-15)14-6-4-3-5-7-14/h3-8,10-12,21H,9H2,1-2H3
• InChIKey: UFHTWYBCQOXFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-[(3-methylbut-2-en-1-yl)oxy]-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-7-[(3-methylbut-2-en-1-yl)oxy]-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164236601
• PubChem CID: 5397397

CALCULATED PROPERTIES

• Acid pKa: 8.555302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5170155
• LogD (pH = 7.4): 4.4882817
• Log P: 4.5173945
• Molar Refractivity: 94.5335 cm^3
• Polarizability: 35.51379 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