2-{3-hydroxy-4-[(1Z)-1-(hydroxyimino)-2-(3-methoxyphenoxy)ethyl]phenoxy}acetonitrile

• ChemBase ID: 221526
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: c1(c(cc(cc1)OCC#N)O)/C(=N/O)/COc1cc(OC)ccc1
• Canonical SMILES: N#CCOc1ccc(c(c1)O)/C(=N/O)/COc1cccc(c1)OC
• InChI: InChI=1S/C17H16N2O5/c1-22-12-3-2-4-13(9-12)24-11-16(19-21)15-6-5-14(10-17(15)20)23-8-7-18/h2-6,9-10,20-21H,8,11H2,1H3/b19-16+
• InChIKey: WLQSMDINSRJEIX-KNTRCKAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-hydroxy-4-[(1Z)-1-(hydroxyimino)-2-(3-methoxyphenoxy)ethyl]phenoxy}acetonitrile
• IUPAC Traditional name: 2-{3-hydroxy-4-[(1Z)-1-(hydroxyimino)-2-(3-methoxyphenoxy)ethyl]phenoxy}acetonitrile

Database IDs

• PubChem SID: 164277436
• PubChem CID: 42648831

CALCULATED PROPERTIES

• Acid pKa: 7.5602245
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9705261
• LogD (pH = 7.4): 1.7466406
• Log P: 1.974301
• Molar Refractivity: 86.2158 cm^3
• Polarizability: 33.053585 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds