methyl 2-[5-(benzyloxy)-2-nitrophenyl]acetate

• ChemBase ID: 180506
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: C(=O)(Cc1c(ccc(c1)OCc1ccccc1)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H15NO5/c1-21-16(18)10-13-9-14(7-8-15(13)17(19)20)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
• InChIKey: HRWGHLSKSOYUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(benzyloxy)-2-nitrophenyl]acetate
• IUPAC Traditional name: methyl 2-[5-(benzyloxy)-2-nitrophenyl]acetate
• Synonyms: (5-Benzyloxy-2-nitro-phenyl)-acetic acid methyl ester

Database IDs

• CAS Number: 1082040-76-3
• PubChem SID: 164236416
• PubChem CID: 53399442

CALCULATED PROPERTIES

• Acid pKa: 19.421865
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2636743
• LogD (pH = 7.4): 3.2636743
• Log P: 3.2636743
• Molar Refractivity: 80.5352 cm^3
• Polarizability: 30.607597 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true