2-benzoyl-5-methoxybenzene-1,3-diol

• ChemBase ID: 305513
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: c1cccc(c1)C(=O)c1c(O)cc(cc1O)OC
• Canonical SMILES: COc1cc(O)c(c(c1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C14H12O4/c1-18-10-7-11(15)13(12(16)8-10)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3
• InChIKey: HNJZOHHIXSIJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-5-methoxybenzene-1,3-diol
• IUPAC Traditional name: cotoin
• Synonyms: 2,6-Dihydroxy-4-methoxybenzophenone; Cotoin

Database IDs

• CAS Number: 479-21-0

CALCULATED PROPERTIES

• Acid pKa: 6.926017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9519103
• LogD (pH = 7.4): 3.3327353
• Log P: 3.967797
• Molar Refractivity: 67.0585 cm^3
• Polarizability: 25.70815 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder