2-benzoyl-4-(3-hydroxy-3-methylbutyl)benzene-1,3,5-triol

• ChemBase ID: 305545
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c1cccc(c1)C(=O)c1c(cc(c(c1O)CCC(C)(C)O)O)O
• Canonical SMILES: Oc1cc(O)c(c(c1C(=O)c1ccccc1)O)CCC(O)(C)C
• InChI: InChI=1S/C18H20O5/c1-18(2,23)9-8-12-13(19)10-14(20)15(17(12)22)16(21)11-6-4-3-5-7-11/h3-7,10,19-20,22-23H,8-9H2,1-2H3
• InChIKey: WBIQLKREZMXFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-(3-hydroxy-3-methylbutyl)benzene-1,3,5-triol
• IUPAC Traditional name: 2-benzoyl-4-(3-hydroxy-3-methylbutyl)benzene-1,3,5-triol
• Synonyms: NPD-N; 3-(3-Hydroxy-3-methylbutanyl)- 2,4,6-trihydroxybenzophenone

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 7.314064
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 4.4783635
• LogD (pH = 7.4): 4.1223845
• Log P: 4.484935
• Molar Refractivity: 87.8051 cm^3
• Polarizability: 33.55054 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder