(E)-N-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}hydroxylamine

• ChemBase ID: 250930
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(c(OCc2ccccc2)ccc(c1)/C=N/O)OC
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C15H15NO3/c1-18-15-9-13(10-16-17)7-8-14(15)19-11-12-5-3-2-4-6-12/h2-10,17H,11H2,1H3/b16-10+
• InChIKey: PPLVIICZBZGSPO-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}hydroxylamine
• Synonyms: 4-(benzyloxy)-3-methoxybenzaldehyde oxime

Database IDs

• CAS Number: 81259-54-3
• MDL Number: MFCD00195612
• PubChem SID: 164306840
• PubChem CID: 6898836

CALCULATED PROPERTIES

• Acid pKa: 8.135577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1030462
• LogD (pH = 7.4): 3.031342
• Log P: 3.1043584
• Molar Refractivity: 74.0027 cm^3
• Polarizability: 28.199677 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%