3-(3-nitrophenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

• ChemBase ID: 85561
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: [N+](=O)(c1cc(ccc1)/C=C/C(=O)c1c(cc(cc1C)C)C)[O-]
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C18H17NO3/c1-12-9-13(2)18(14(3)10-12)17(20)8-7-15-5-4-6-16(11-15)19(21)22/h4-11H,1-3H3
• InChIKey: COYZCLWLBGOADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(3-nitrophenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
• Synonyms: 1-mesityl-3-(3-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00110863
• PubChem SID: 162072677
• PubChem CID: 5286018

CALCULATED PROPERTIES

• Acid pKa: 16.86677
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3705735
• LogD (pH = 7.4): 5.3705735
• Log P: 5.3705735
• Molar Refractivity: 89.3253 cm^3
• Polarizability: 32.47778 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false