benzyl 2-(benzyloxy)-3-nitro(1,2,3,4,5,6-13C6)benzoate

• ChemBase ID: 161836
• Molecular Formular: C21H17NO5
• Molecular Mass: 369.31930903
• Monoisotopic Mass: 369.13080168
• SMILES: [13c]1([13cH][13cH][13cH][13c]([13c]1OCc1ccccc1)C(=O)OCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: O=C([13c]1[13cH][13cH][13cH][13c]([13c]1OCc1ccccc1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C21H17NO5/c23-21(27-15-17-10-5-2-6-11-17)18-12-7-13-19(22(24)25)20(18)26-14-16-8-3-1-4-9-16/h1-13H,14-15H2/i7+1,12+1,13+1,18+1,19+1,20+1
• InChIKey: PASQATSQCXYGQJ-VFPCLECSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(benzyloxy)-3-nitro(1,2,3,4,5,6-^1^3C₆)benzoate
• IUPAC Traditional name: benzyl 2-(benzyloxy)-3-nitro(1,2,3,4,5,6-^1^3C₆)benzoate
• Synonyms: Benzyl 2-(Benzyloxy)-3-nitrobenzoate-13C6; 3-Nitro-2-(phenylmethoxy)benzoic Acid-13C6 Phenylmethyl Ester; 2-Benzyloxy-3-nitro-benzoic Acid-13C6 Benzyl Ester

Database IDs

• PubChem SID: 162255971
• PubChem CID: 71313900

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: 38.309772 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B287152

Labelled Antimycin intermediate.