(2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 171888
• Molecular Formular: C14H15FO4
• Molecular Mass: 266.2649032
• Monoisotopic Mass: 266.09543718
• SMILES: c1(ccc(c(c1)C(=O)/C=C/[C@H]1COC(O1)(C)C)O)F
• Canonical SMILES: O=C(c1cc(F)ccc1O)/C=C/[C@H]1COC(O1)(C)C
• InChI: InChI=1S/C14H15FO4/c1-14(2)18-8-10(19-14)4-6-13(17)11-7-9(15)3-5-12(11)16/h3-7,10,16H,8H2,1-2H3/b6-4+/t10-/m0/s1
• InChIKey: OCAUBPXDJKAXMH-RWCYGVJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: (2E)-3-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1-(5-fluoro-2-hydroxyphenyl)-2-propen-1-one; (E)-(4S)-4,5-Isopropylidene-dioxy-1-(2-hydroxy-5-fluorophenyl)propenone

Database IDs

• CAS Number: 797054-16-1
• PubChem SID: 164227798
• PubChem CID: 10445602

CALCULATED PROPERTIES

• Acid pKa: 7.92471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.952658
• LogD (pH = 7.4): 2.8416784
• Log P: 2.9542766
• Molar Refractivity: 68.9235 cm^3
• Polarizability: 25.865988 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - I824960

(+)-Nebivolol intermediate.