methyl 2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]-5-methoxybenzoate

• ChemBase ID: 164657
• Molecular Formular: C29H26ClNO4
• Molecular Mass: 487.97404
• Monoisotopic Mass: 487.155036
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@H](CCc1ccc(cc1C(=O)OC)OC)O)Cl
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)CC[C@@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)O
• InChI: InChI=1S/C29H26ClNO4/c1-34-25-14-9-20(26(18-25)29(33)35-2)10-15-28(32)22-5-3-4-19(16-22)6-12-24-13-8-21-7-11-23(30)17-27(21)31-24/h3-9,11-14,16-18,28,32H,10,15H2,1-2H3/b12-6+/t28-/m0/s1
• InChIKey: VVYOLOYSJKXAMJ-MRRXXYCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]-5-methoxybenzoate
• Synonyms: (S)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-4-methoxy-2-carboxylatebenzenepropanol Methyl Ester

Database IDs

• PubChem SID: 162258792
• PubChem CID: 71314818

CALCULATED PROPERTIES

• Acid pKa: 14.447801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.9024825
• LogD (pH = 7.4): 6.9043493
• Log P: 6.904373
• Molar Refractivity: 138.735 cm^3
• Polarizability: 54.59102 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethylformamide; Ethyl Acetate; Pyridine
• Apperance: Yellow Foam

DETAILS

Toronto Research Chemicals - C381410

Intermediate in the production of Montelukast (M568000) a selective leukotriene