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

• ChemBase ID: 306137
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(c(c1)CC=C(C)C)O)O
• Canonical SMILES: CC(=CCc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)C
• InChI: InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
• InChIKey: OBGPEBYHGIUFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: neobavaisoflavone
• Synonyms: Neobavaisoflavone

Database IDs

• CAS Number: 41060-15-5

CALCULATED PROPERTIES

• Acid pKa: 6.4759865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.41567
• LogD (pH = 7.4): 3.4944675
• Log P: 4.459005
• Molar Refractivity: 93.9448 cm^3
• Polarizability: 35.436546 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: 98.5