7-hydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 305714
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(ccc2c(c1CC=C(C)C)occ(c2=O)c1ccc(cc1)O)O
• Canonical SMILES: CC(=CCc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H18O4/c1-12(2)3-8-15-18(22)10-9-16-19(23)17(11-24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-11,21-22H,8H2,1-2H3
• InChIKey: NQKCBBHHFITUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)chromen-4-one
• Synonyms: 8-Prenyldaidzein

Database IDs

• CAS Number: 135384-00-8

CALCULATED PROPERTIES

• Acid pKa: 6.2878065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.39391
• LogD (pH = 7.4): 3.342176
• Log P: 4.459005
• Molar Refractivity: 93.9448 cm^3
• Polarizability: 35.43673 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0