2-{2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]phenyl}(2H6)propan-2-ol

• ChemBase ID: 164637
• Molecular Formular: C29H28ClNO2
• Molecular Mass: 457.99112
• Monoisotopic Mass: 457.18085682
• SMILES: c1c(cc2c(c1)ccc(n2)/C=C/c1cccc(c1)[C@H](CCc1c(cccc1)C(O)(C)C)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2)/C=C/c1cccc(c1)[C@H](CCc1ccccc1C(O)(C)C)O
• InChI: InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m0/s1
• InChIKey: ZSHIDKYITZZTLA-FCPABOFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]phenyl}(^2H₆)propan-2-ol
• IUPAC Traditional name: 2-{2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]phenyl}(^2H₆)propan-2-ol
• Synonyms: (S)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol-d6; 2-[3-(S)-[3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl]-3-hydroxypropyl]phenyl-2-propanol-d6

Database IDs

• PubChem SID: 162258772
• PubChem CID: 45038661

CALCULATED PROPERTIES

• Acid pKa: 14.21751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.986479
• LogD (pH = 7.4): 6.9883456
• Log P: 6.9883695
• Molar Refractivity: 136.1194 cm^3
• Polarizability: 53.850117 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pale-Yellow Foam