tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 289138
• Molecular Formular: C32H36FNO4
• Molecular Mass: 517.6309432
• Monoisotopic Mass: 517.26283686
• SMILES: O=C(OC(C)(C)C)C[C@@H]1OC(C)(O[C@@H](C1)/C=C/c1c(c2ccc(F)cc2)c2ccccc2nc1C1CC1)C
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc3c(c2c2ccc(cc2)F)cccc3)C2CC2)OC(O1)(C)C
• InChI: InChI=1S/C32H36FNO4/c1-31(2,3)38-28(35)19-24-18-23(36-32(4,5)37-24)16-17-26-29(20-12-14-22(33)15-13-20)25-8-6-7-9-27(25)34-30(26)21-10-11-21/h6-9,12-17,21,23-24H,10-11,18-19H2,1-5H3/b17-16+/t23-,24-/m1/s1
• InChIKey: GTJPCLUSFUIHTP-KAAYJFPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: t-Butyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-isopropylidenedioxy-6-heptenoate

Database IDs

• CAS Number: 147489-06-3
• MDL Number: MFCD12911897
• PubChem SID: 180674669
• PubChem CID: 11060359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.7136807
• LogD (pH = 7.4): 6.780305
• Log P: 6.781226
• Molar Refractivity: 146.5209 cm^3
• Polarizability: 59.305325 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%