2-{1-[2-(3-nitrophenyl)phenoxy]ethyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 125074
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1ccc([N+](=O)[O-])cc1c1ccccc1OC(C)C1=NCCN1
• Canonical SMILES: CC(C1=NCCN1)Oc1ccccc1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N3O3/c1-12(17-18-9-10-19-17)23-16-8-3-2-7-15(16)13-5-4-6-14(11-13)20(21)22/h2-8,11-12H,9-10H2,1H3,(H,18,19)
• InChIKey: NMSAVNXFCXMJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(3-nitrophenyl)phenoxy]ethyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: (R)-3-nitrobiphenyline
• Synonyms: (R)-3-Nitrobiphenyline

Database IDs

• PubChem SID: 162219424
• PubChem CID: 11361608; 16757089
• CHEMBL: 242693
• Chemspider ID: 23288036
• Wikipedia Title: (R)-3-Nitrobiphenyline
• Medline Plus: a682611

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.064701
• LogD (pH = 7.4): 2.588625
• Log P: 3.0421777
• Molar Refractivity: 87.2643 cm^3
• Polarizability: 34.1472 Å^3
• Polar Surface Area: 79.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true