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

• ChemBase ID: 164645
• Molecular Formular: C29H27Cl2NO
• Molecular Mass: 476.43678
• Monoisotopic Mass: 475.14696985
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@H](CCc1c(cccc1)C(O)(C)C)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2)/C=C/c1cccc(c1)[C@H](CCc1ccccc1C(O)(C)C)Cl
• InChI: InChI=1S/C29H27Cl2NO/c1-29(2,33)26-9-4-3-7-21(26)13-17-27(31)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-28(22)32-25/h3-12,14-16,18-19,27,33H,13,17H2,1-2H3/b15-10+/t27-/m0/s1
• InChIKey: VCNRAWNADFMASI-ZOYLIWTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3S)-3-chloro-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]phenyl}propan-2-ol
• IUPAC Traditional name: 2-{2-[(3S)-3-chloro-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]phenyl}propan-2-ol
• Synonyms: 2-[(3S)-3-Chloro-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]propyl]-α,α-dimethylbenzenemethanol; 2-[2-[(3S)-3-[3-[(1E)-2-(7-Chloroquinolin-2-yl)ethenyl]phenyl]-3-chloropropyl]phenyl]-2-propanol

Database IDs

• CAS Number: 880769-28-8
• PubChem SID: 162258780
• PubChem CID: 15950230

CALCULATED PROPERTIES

• Acid pKa: 14.603519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.34107
• LogD (pH = 7.4): 8.342937
• Log P: 8.342961
• Molar Refractivity: 139.1704 cm^3
• Polarizability: 55.031513 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C380035

An intermediate of Montelukast (M568000) as leukotriene antagonist.