Methyl (E)-2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate

C₂₈H₂₂ClNO₃CAS 149968-11-6455.94 g/mol

Open in Covalent MOL file

Alkene Aryl halide Ester Ketone

Properties

Molecular formula: C₂₈H₂₂ClNO₃
Molar mass: 455.94 g/mol
Exact mass: 455.1288 Da
logP: 6.66Crippen estimate
Polar surface area: 56.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 7
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

149968-11-6

SMILES

COC(=O)c1ccccc1CCC(=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

InChIKey

INXATVZSQVIIHJ-NTEUORMPSA-N

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+

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Names and synonyms

2 names

Benzoic acid, 2-[3-[3-[(1E)-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)-

Work with Methyl (E)-2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-[(3S)-3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate142569-69-569 % similar (αS)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol142569-70-843 % similar Montelukast158966-92-840 % similar Singulair151767-02-139 % similar 6-Chloro-1-indanone14548-38-037 % similar m-Chlorobenzoic acid methyl ester2905-65-937 % similar Methyl 2-(bromomethyl)benzoate2417-73-435 % similar Methyl 2,5-dichlorobenzoate2905-69-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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