4-[(1E)-1-(hydroxyimino)-2-(2-methoxyphenyl)ethyl]benzene-1,3-diol

• ChemBase ID: 123091
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: c1(/C(=N/O)/Cc2c(OC)cccc2)c(cc(cc1)O)O
• Canonical SMILES: O/N=C(/c1ccc(cc1O)O)\Cc1ccccc1OC
• InChI: InChI=1S/C15H15NO4/c1-20-15-5-3-2-4-10(15)8-13(16-19)12-7-6-11(17)9-14(12)18/h2-7,9,17-19H,8H2,1H3/b16-13+
• InChIKey: DVOIDMGLKRJTAK-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-1-(hydroxyimino)-2-(2-methoxyphenyl)ethyl]benzene-1,3-diol
• IUPAC Traditional name: 4-[(1E)-1-(hydroxyimino)-2-(2-methoxyphenyl)ethyl]benzene-1,3-diol
• Synonyms: (E)-1-(2,4-dihydroxyphenyl)-2-(2-methoxyphenyl)ethanone oxime

Database IDs

• PubChem SID: 162217444
• PubChem CID: 42648474

CALCULATED PROPERTIES

• Acid pKa: 7.1677065
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6006618
• LogD (pH = 7.4): 2.1792476
• Log P: 2.609911
• Molar Refractivity: 75.4294 cm^3
• Polarizability: 28.742699 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true