1-{4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl}ethan-1-one

• ChemBase ID: 79446
• Molecular Formular: C15H11Cl2NO4
• Molecular Mass: 340.15814
• Monoisotopic Mass: 339.0065132
• SMILES: [N+](=O)(c1cc(ccc1OCc1cc(c(cc1)Cl)Cl)C(=O)C)[O-]
• Canonical SMILES: CC(=O)c1ccc(c(c1)[N+](=O)[O-])OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H11Cl2NO4/c1-9(19)11-3-5-15(14(7-11)18(20)21)22-8-10-2-4-12(16)13(17)6-10/h2-7H,8H2,1H3
• InChIKey: DSHDOBQVSBMJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl}ethanone
• Synonyms: 1-{4-[(3,4-dichlorobenzyl)oxy]-3-nitrophenyl}ethan-1-one

Database IDs

• CAS Number: 175136-25-1
• MDL Number: MFCD00173871
• PubChem SID: 162044209
• PubChem CID: 2775092

CALCULATED PROPERTIES

• Acid pKa: 15.91676
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2457685
• LogD (pH = 7.4): 4.2457685
• Log P: 4.2457685
• Molar Refractivity: 84.4709 cm^3
• Polarizability: 31.90379 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true