Description

Methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate (CAS No. 149968-11-6) is a high-purity synthetic compound with the molecular formula C₂₈H₂₂ClNO₃. This specialized chemical features a quinoline backbone with a chlorinated aromatic system, coupled with a benzoate ester and a propanone linker, making it a valuable intermediate for pharmaceutical and materials science research. Its well-defined structure (IUPAC name: methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate) ensures consistency for structure-activity relationship (SAR) studies. Available in milligram to gram quantities, this compound is rigorously characterized by HPLC, NMR, and MS to meet stringent research standards. Store under inert conditions at -20°C for long-term stability.

Properties

• CAS Number: 149968-11-6
• Complexity: 695
• IUPAC Name: methyl 2-[3-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-oxo-propyl]benzoate
• InChI: InChI=1S/C28H22ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18H,12,16H2,1H3/b14-9+
• InChI Key: INXATVZSQVIIHJ-NTEUORMPSA-N
• Exact Mass: 455.1288213
• Molecular Formula: C28H22ClNO3
• Molecular Weight: 455.9
• SMILES: COC(=O)C1=CC=CC=C1CCC(=O)C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3
• Topological: 56.3
• Monoisotopic Mass: 455.1288213
• Synonyms: METHYL (E)-2-[3-[3-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]PHENYL]-3-OXOPROPYL]BENZOATE, Methyl [E]-2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate, Benzoic acid, 2-[3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]-, methyl ester, Methyl (E)-2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate, Benzoic acid, 2-(3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)-, methyl ester, 604-713-3, 149968-11-6, 2-[3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic Acid Methyl Ester, Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-oxopropyl)benzoate, (E)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-oxopropyl)benzoate, METHYL 2-(3-{(E)-3-[2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL}-3-OXOPROPYL)BENZOATE, methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate, METHYL 2-{3-[3-(2-(7-CHLOROQUINOLINE-2YL)ETHENYL)PHENYL]-3-OXOPROPYL}BENZOATE, (e)-2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoic acid methyl ester, (E)-2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester, Montelukast 3-oxo benzoate, 9JT8VVP54H, SCHEMBL201960, BCP12676, AC-262, MFCD08063844, AKOS015895803, AC-26335, AS-82501, DB-360634, CS-0006588, E79229, (E)-Methyl2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-oxopropyl)benzoate, Benzoic acid, 2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]-, methyl ester, Benzoic acid, 2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]-, methyl ester, (E)-

Application

This compound serves as a key synthetic intermediate in the development of quinoline-based pharmaceuticals, particularly for antimalarial and anti-inflammatory drug candidates. Its conjugated ethenyl and carbonyl groups make it suitable for studying fluorescence properties in material science applications. Researchers also utilize it as a building block for designing small-molecule inhibitors targeting protein-protein interactions.

Safety and Hazards

GHS Hazard Statements

• H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statements

• P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501

Hazard Classes and Categories

• Skin Sens. 1 (100%)
• Eye Irrit. 2 (100%)

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