1,4-dimethoxy-2-[2-(4-nitrophenyl)ethenyl]benzene

• ChemBase ID: 112864
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: COc1ccc(OC)c(/C=C/c2ccc(cc2)[N+](=O)[O-])c1
• Canonical SMILES: COc1ccc(cc1/C=C/c1ccc(cc1)[N+](=O)[O-])OC
• InChI: InChI=1S/C16H15NO4/c1-20-15-9-10-16(21-2)13(11-15)6-3-12-4-7-14(8-5-12)17(18)19/h3-11H,1-2H3
• InChIKey: HVSBSYHEGIPGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxy-2-[2-(4-nitrophenyl)ethenyl]benzene
• IUPAC Traditional name: 1,4-dimethoxy-2-[2-(4-nitrophenyl)ethenyl]benzene
• Synonyms: 2,5-DIMETHOXY-4'-NITROSTILBENE

Database IDs

• CAS Number: 5529-38-4
• EC Number: 226-876-6
• PubChem SID: 162097623
• PubChem CID: 5802007

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9377284
• LogD (pH = 7.4): 3.9377284
• Log P: 3.9377284
• Molar Refractivity: 81.7639 cm^3
• Polarizability: 30.4009 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226315

MP Biomedicals Rare Chemical collection