2-benzoyl-4-(3-methylbut-2-en-1-yl)benzene-1,3,5-triol

• ChemBase ID: 305507
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1cccc(c1)C(=O)c1c(O)cc(c(c1O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)cc(c(c1O)C(=O)c1ccccc1)O)C
• InChI: InChI=1S/C18H18O4/c1-11(2)8-9-13-14(19)10-15(20)16(18(13)22)17(21)12-6-4-3-5-7-12/h3-8,10,19-20,22H,9H2,1-2H3
• InChIKey: WKFZVPVRFGJMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-(3-methylbut-2-en-1-yl)benzene-1,3,5-triol
• IUPAC Traditional name: 2-benzoyl-4-(3-methylbut-2-en-1-yl)benzene-1,3,5-triol
• Synonyms: 3-Prenyl-2,4,6-trihydroxybenzophenone

Database IDs

• CAS Number: 93796-20-4

CALCULATED PROPERTIES

• Acid pKa: 6.8468943
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.531466
• LogD (pH = 7.4): 4.83813
• Log P: 5.55047
• Molar Refractivity: 86.819 cm^3
• Polarizability: 32.753506 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder