benzyl 2-(benzyloxy)-5-nitrobenzoate

• ChemBase ID: 161833
• Molecular Formular: C21H17NO5
• Molecular Mass: 363.36338
• Monoisotopic Mass: 363.11067265
• SMILES: c1cc(cc(c1OCc1ccccc1)C(=O)OCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(ccc1OCc1ccccc1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C21H17NO5/c23-21(27-15-17-9-5-2-6-10-17)19-13-18(22(24)25)11-12-20(19)26-14-16-7-3-1-4-8-16/h1-13H,14-15H2
• InChIKey: FYRIDDBMDNIGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(benzyloxy)-5-nitrobenzoate
• IUPAC Traditional name: benzyl 2-(benzyloxy)-5-nitrobenzoate
• Synonyms: Benzyl 2-(Benzyloxy)-5-nitrobenzoate; 5-Nitro-2-(phenylmethoxy)benzoic Acid Phenylmethyl Ester; 2-Benzyloxy-5-nitro-benzoic Acid Benzyl Ester

Database IDs

• PubChem SID: 162255968
• PubChem CID: 71313898

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.207982
• LogD (pH = 7.4): 5.207982
• Log P: 5.207982
• Molar Refractivity: 101.0964 cm^3
• Polarizability: 38.30627 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B287145

Mesalazine intermediate.