1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 82292
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: [N+](=O)(c1c(c(c(c(c1C)C(=O)/C=C/c1cccs1)C)[N+](=O)[O-])C(C)(C)C)[O-]
• Canonical SMILES: O=C(c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C)/C=C/c1cccs1
• InChI: InChI=1S/C19H20N2O5S/c1-11-15(14(22)9-8-13-7-6-10-27-13)12(2)18(21(25)26)16(19(3,4)5)17(11)20(23)24/h6-10H,1-5H3
• InChIKey: CBBIVEJXKUKUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]-3-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00122659
• PubChem SID: 162069411
• PubChem CID: 5708940

CALCULATED PROPERTIES

• Acid pKa: 15.403768
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.255074
• LogD (pH = 7.4): 6.255074
• Log P: 6.255074
• Molar Refractivity: 107.1646 cm^3
• Polarizability: 38.596024 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false