(2E)-3-(5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-bis(propan-2-yl)pyridin-3-yl)prop-2-enal

• ChemBase ID: 163368
• Molecular Formular: C27H38FNO2Si
• Molecular Mass: 455.6800232
• Monoisotopic Mass: 455.26558421
• SMILES: c1(c(c(nc(c1/C=C/C=O)C(C)C)C(C)C)CO[Si](C)(C)C(C)(C)C)c1ccc(cc1)F
• Canonical SMILES: O=C/C=C/c1c(c2ccc(cc2)F)c(CO[Si](C(C)(C)C)(C)C)c(nc1C(C)C)C(C)C
• InChI: InChI=1S/C27H38FNO2Si/c1-18(2)25-22(11-10-16-30)24(20-12-14-21(28)15-13-20)23(26(29-25)19(3)4)17-31-32(8,9)27(5,6)7/h10-16,18-19H,17H2,1-9H3/b11-10+
• InChIKey: KJJYACIUGGXNTO-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-bis(propan-2-yl)pyridin-3-yl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-diisopropylpyridin-3-yl)prop-2-enal
• Synonyms: (E)-3-[5-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]-4-(4-fluorophenyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-2-propenal; (E)-3-[5-tert-Butyldimethylsilyloxymethyl-2,6-diisopropyl-4-(4-fluorophenyl)-pyrid-3-yl]-prop-2-enal

Database IDs

• CAS Number: 124863-84-9
• PubChem SID: 162257503
• PubChem CID: 14461407

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9256806
• LogD (pH = 7.4): 7.245791
• Log P: 7.2519
• Molar Refractivity: 129.58 cm^3
• Polarizability: 52.87377 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Light Yellow Thick Oil