methyl 2-[(3R)-3-(acetyloxy)-1-bromo-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]benzoate

• ChemBase ID: 159415
• Molecular Formular: C30H25BrClNO4
• Molecular Mass: 578.8808
• Monoisotopic Mass: 577.06554797
• SMILES: c1c(cc2c(c1)ccc(n2)/C=C/c1cccc(c1)[C@@H](CC(c1ccccc1C(=O)OC)Br)OC(=O)C)Cl
• Canonical SMILES: COC(=O)c1ccccc1C(C[C@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)OC(=O)C)Br
• InChI: InChI=1S/C30H25BrClNO4/c1-19(34)37-29(18-27(31)25-8-3-4-9-26(25)30(35)36-2)22-7-5-6-20(16-22)10-14-24-15-12-21-11-13-23(32)17-28(21)33-24/h3-17,27,29H,18H2,1-2H3/b14-10+/t27?,29-/m1/s1
• InChIKey: HSBFIKUWWYDDPH-DNZJWFKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3R)-3-(acetyloxy)-1-bromo-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]benzoate
• IUPAC Traditional name: methyl 2-[(3R)-3-(acetyloxy)-1-bromo-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]benzoate
• Synonyms: 2-[(3S)-3-(Acetyloxy)-1-bromo-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]propyl]-benzoic Acid Methyl Ester; [3S(E)]-2-[3-(Acetyloxy)-1-bromo-3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]propyl]-benzoic Acid Methyl Ester

Database IDs

• CAS Number: 184763-69-7
• PubChem SID: 162253550
• PubChem CID: 71312970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.737761
• LogD (pH = 7.4): 7.7396283
• Log P: 7.739652
• Molar Refractivity: 148.9297 cm^3
• Polarizability: 58.54136 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Pale Yellow Viscous Mass

DETAILS

Toronto Research Chemicals - A187440

An intermediate in the synthesis of Montelukast.