7-chloro-2-[(E)-2-[3-(1,1-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-3-yl)phenyl]ethenyl]quinoline

• ChemBase ID: 174797
• Molecular Formular: C29H26ClNO
• Molecular Mass: 439.97584
• Monoisotopic Mass: 439.17029214
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)C1OC(c2c(CC1)cccc2)(C)C)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2)/C=C/c1cccc(c1)C1CCc2c(C(O1)(C)C)cccc2
• InChI: InChI=1S/C29H26ClNO/c1-29(2)26-9-4-3-7-21(26)13-17-28(32-29)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28H,13,17H2,1-2H3/b15-10+
• InChIKey: LOMMSDDMLICVMB-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-[(E)-2-[3-(1,1-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-3-yl)phenyl]ethenyl]quinoline
• IUPAC Traditional name: 7-chloro-2-[(E)-2-[3-(1,1-dimethyl-4,5-dihydro-3H-2-benzoxepin-3-yl)phenyl]ethenyl]quinoline
• Synonyms: 7-Chloro-2-[2-[3-(1,3,4,5-tetrahydro-1,1-dimethyl-2-benzoxepin-3-yl)phenyl]ethenyl]quinoline; Montelukast Cyclizate Ether impurity

Database IDs

• CAS Number: 168214-67-3
• PubChem SID: 164230707
• PubChem CID: 44224650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.148182
• LogD (pH = 7.4): 8.150049
• Log P: 8.150073
• Molar Refractivity: 132.6093 cm^3
• Polarizability: 52.611404 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M568050

A cyclic ether impurity of antiasthmatic Montelukast (M568000).

REFERENCES

• Egekeze, J.O. et al.: Anal. Chem., 67, 2292 (1995)