2-{2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]phenyl}-1-(methoxymethoxy)propan-2-ol

• ChemBase ID: 164630
• Molecular Formular: C31H32ClNO4
• Molecular Mass: 518.04308
• Monoisotopic Mass: 517.20198619
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@H](CCc1c(cccc1)C(C)(O)COCOC)O)Cl
• Canonical SMILES: COCOCC(c1ccccc1CC[C@@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)O)(O)C
• InChI: InChI=1S/C31H32ClNO4/c1-31(35,20-37-21-36-2)28-9-4-3-7-23(28)13-17-30(34)25-8-5-6-22(18-25)10-15-27-16-12-24-11-14-26(32)19-29(24)33-27/h3-12,14-16,18-19,30,34-35H,13,17,20-21H2,1-2H3/b15-10+/t30-,31?/m0/s1
• InChIKey: LLPRPJKYUMHMNX-WSEJTZBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]phenyl}-1-(methoxymethoxy)propan-2-ol
• IUPAC Traditional name: 2-{2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]phenyl}-1-(methoxymethoxy)propan-2-ol
• Synonyms: 2-[3-(S)-[3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl]-3-hydroxypropyl]phenyl-2-(1'-hydroxy-2'-methoxymethyl)propanol (Mixture of Diastereomers)

Database IDs

• CAS Number: 184764-20-3
• PubChem SID: 162258765
• PubChem CID: 10577815

CALCULATED PROPERTIES

• Acid pKa: 13.4977455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.6458206
• LogD (pH = 7.4): 6.6476874
• Log P: 6.6477113
• Molar Refractivity: 148.2673 cm^3
• Polarizability: 58.86847 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - C379970

Intermediate in the production of Montelukast metabolites