3-(3-nitrophenyl)-1-(pentamethylphenyl)prop-2-en-1-one

• ChemBase ID: 80896
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: [N+](=O)(c1cccc(c1)/C=C/C(=O)c1c(c(c(c(c1C)C)C)C)C)[O-]
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C20H21NO3/c1-12-13(2)15(4)20(16(5)14(12)3)19(22)10-9-17-7-6-8-18(11-17)21(23)24/h6-11H,1-5H3
• InChIKey: UHUYCLOSWNTDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-1-(pentamethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(3-nitrophenyl)-1-(pentamethylphenyl)prop-2-en-1-one
• Synonyms: 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00118918
• PubChem SID: 162068015
• PubChem CID: 5708719

CALCULATED PROPERTIES

• Acid pKa: 16.89606
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3974166
• LogD (pH = 7.4): 6.3974166
• Log P: 6.3974166
• Molar Refractivity: 99.4077 cm^3
• Polarizability: 36.00652 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false