methyl 5-(benzyloxy)-4-methoxy-2-nitrobenzoate

• ChemBase ID: 69272
• Molecular Formular: C16H15NO6
• Molecular Mass: 317.2934
• Monoisotopic Mass: 317.08993721
• SMILES: C(=O)(c1c(cc(c(c1)OCc1ccccc1)OC)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1cc(OCc2ccccc2)c(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C16H15NO6/c1-21-14-9-13(17(19)20)12(16(18)22-2)8-15(14)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
• InChIKey: SHQBNKDRVJNGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(benzyloxy)-4-methoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 5-(benzyloxy)-4-methoxy-2-nitrobenzoate
• Synonyms: Methyl 5-benzyloxy-4-methoxy-2-nitrobenzoate

Database IDs

• CAS Number: 164161-49-3
• MDL Number: MFCD17168894
• PubChem SID: 162034999
• PubChem CID: 22667156

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3258376
• LogD (pH = 7.4): 3.3258376
• Log P: 3.3258376
• Molar Refractivity: 81.9428 cm^3
• Polarizability: 31.300184 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%