1-(4-nitrophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one

• ChemBase ID: 78673
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(C)C)[O-]
• Canonical SMILES: CC(c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C18H17NO3/c1-13(2)15-6-3-14(4-7-15)5-12-18(20)16-8-10-17(11-9-16)19(21)22/h3-13H,1-2H3
• InChIKey: BHCACZQHYFKUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 3-(4-isopropylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Synonyms: 3-(4-isopropylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00024747
• PubChem SID: 162043436
• PubChem CID: 5383879

CALCULATED PROPERTIES

• Acid pKa: 16.556337
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.075319
• LogD (pH = 7.4): 5.075319
• Log P: 5.075319
• Molar Refractivity: 88.3925 cm^3
• Polarizability: 32.629955 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false