1-{2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]phenyl}ethan-1-one

• ChemBase ID: 164631
• Molecular Formular: C28H24ClNO2
• Molecular Mass: 441.94866
• Monoisotopic Mass: 441.14955669
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@H](CCc1c(cccc1)C(=O)C)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2)/C=C/c1cccc(c1)[C@H](CCc1ccccc1C(=O)C)O
• InChI: InChI=1S/C28H24ClNO2/c1-19(31)26-8-3-2-6-21(26)12-16-28(32)23-7-4-5-20(17-23)9-14-25-15-11-22-10-13-24(29)18-27(22)30-25/h2-11,13-15,17-18,28,32H,12,16H2,1H3/b14-9+/t28-/m0/s1
• InChIKey: NZSTWJFMJOWIJY-CWBDRXANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]phenyl}ethanone
• Synonyms: [S-(E)]-1-[2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]ethanone; 1-[2-[(3S)-3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate

Database IDs

• CAS Number: 184764-13-4
• PubChem SID: 162258766
• PubChem CID: 10646833

CALCULATED PROPERTIES

• Acid pKa: 14.439641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.614324
• LogD (pH = 7.4): 6.6161914
• Log P: 6.616215
• Molar Refractivity: 130.6493 cm^3
• Polarizability: 51.4372 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - C379975

Intermediate in the production of Montelukast metabolites