1-[3,5-dimethyl-4-(4-nitrophenoxy)phenyl]ethan-1-one

• ChemBase ID: 56163
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: CC(=O)c1cc(C)c(Oc2ccc(cc2)[N+](=O)[O-])c(C)c1
• Canonical SMILES: Cc1cc(cc(c1Oc1ccc(cc1)[N+](=O)[O-])C)C(=O)C
• InChI: InChI=1S/C16H15NO4/c1-10-8-13(12(3)18)9-11(2)16(10)21-15-6-4-14(5-7-15)17(19)20/h4-9H,1-3H3
• InChIKey: KSFIZFGPHTYQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-dimethyl-4-(4-nitrophenoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3,5-dimethyl-4-(4-nitrophenoxy)phenyl]ethanone
• Synonyms: 1-[3,5-Dimethyl-4-(4-nitrophenoxy)phenyl]ethanone

Database IDs

• MDL Number: MFCD12197711
• PubChem SID: 162060926
• PubChem CID: 45790880

CALCULATED PROPERTIES

• Acid pKa: 16.265585
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9980075
• LogD (pH = 7.4): 3.9980075
• Log P: 3.9980075
• Molar Refractivity: 80.1087 cm^3
• Polarizability: 29.784447 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false