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

• ChemBase ID: 85556
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: [N+](=O)(c1cccc(c1)/C=C/C(=O)c1ccc(cc1)CC(C)C)[O-]
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)/C=C/c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C19H19NO3/c1-14(2)12-16-6-9-17(10-7-16)19(21)11-8-15-4-3-5-18(13-15)20(22)23/h3-11,13-14H,12H2,1-2H3
• InChIKey: FCKXLIVUBCYENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175205-30-8
• MDL Number: MFCD00068086
• PubChem SID: 162072672
• PubChem CID: 5712228

CALCULATED PROPERTIES

• Acid pKa: 16.637033
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5198874
• LogD (pH = 7.4): 5.5198874
• Log P: 5.5198874
• Molar Refractivity: 92.9935 cm^3
• Polarizability: 34.473286 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false