3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde

• ChemBase ID: 164655
• Molecular Formular: C18H12ClNO
• Molecular Mass: 293.74698
• Monoisotopic Mass: 293.06074169
• SMILES: c1(ccc2c(c1)nc(cc2)/C=C/c1cc(ccc1)C=O)Cl
• Canonical SMILES: O=Cc1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C18H12ClNO/c19-16-7-5-15-6-9-17(20-18(15)11-16)8-4-13-2-1-3-14(10-13)12-21/h1-12H/b8-4+
• InChIKey: JTRDWIOIDMLMNN-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde
• IUPAC Traditional name: 3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde
• Synonyms: 3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]benzaldehyde; (E)-3-[2-(7-Chloro-2-quinolinyl)ethenyl]benzaldehyde

Database IDs

• CAS Number: 120578-03-2
• PubChem SID: 162258790
• PubChem CID: 10017305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.019059
• LogD (pH = 7.4): 5.020926
• Log P: 5.02095
• Molar Refractivity: 86.3758 cm^3
• Polarizability: 33.92615 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - C381390

Intermediate in the production of Leukotriene receptor antagonists.

REFERENCES

• Zamboni, R., et al.: J. Med. Chem., 35, 3832 (1992)
• Labelle, M., et al.: Bioorg. Med. Chem. Lett., 4, 463 (1992)