1-(benzyloxy)-2-methoxy-5-nitro-4-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 161727
• Molecular Formular: C16H14N2O6
• Molecular Mass: 330.29216
• Monoisotopic Mass: 330.08518618
• SMILES: c1(c(cc(c(c1)OC)OCc1ccccc1)[N+](=O)[O-])/C=C/[N+](=O)[O-]
• Canonical SMILES: COc1cc(/C=C/[N+](=O)[O-])c(cc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H14N2O6/c1-23-15-9-13(7-8-17(19)20)14(18(21)22)10-16(15)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7+
• InChIKey: JSBRNDUJBKQPGF-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-methoxy-5-nitro-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-(benzyloxy)-2-methoxy-5-nitro-4-[(E)-2-nitroethenyl]benzene
• Synonyms: 1-Methoxy-4-nitro-5-(2-nitroethenyl)-2-(phenylmethoxy)benzene; 1-Benzyloxy-2-methoxy-5-nitro-4-(2-nitrovinyl)benzene; NSC 149887; 4-Benzyloxy-3-methoxy-6-β-dinitrostyrene

Database IDs

• CAS Number: 2426-89-3
• PubChem SID: 162255862
• PubChem CID: 6183191

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4764628
• LogD (pH = 7.4): 3.4764628
• Log P: 3.4764628
• Molar Refractivity: 86.912 cm^3
• Polarizability: 32.300488 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid
• Melting Point: 163-164°C

REFERENCES

• Seo, J., et al.: Bioorg. Med. Chem. Lett., 15, 3369 (2005)