Ethyl (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoate

C27H26FNO4CAS 148901-69-3447.51 g/mol

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OOOHONF
AlcoholAlkeneAryl halideEsterKetone

Properties

Molecular formula
C27H26FNO4
Molar mass
447.51 g/mol
Exact mass
447.1846 Da
logP
5.20Crippen estimate
Polar surface area
76.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
9
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
148901-69-3
SMILES
CCOC(=O)CC(=O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey
DPBQVLWVWXLRGW-BUHFOSPRNA-N
InChI
InChI=1/C27H26FNO4/c1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18/h3-6,9-14,18,20,30H,2,7-8,15-16H2,1H3/b14-13+

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Names and synonyms

2 names
  • 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-, ethyl ester, (6E)-
  • 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-, ethyl ester, (E)-

Work with Ethyl (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoate

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

Pitavastatin ethyl ester167073-19-079 % similar Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate172336-32-279 % similar tert-Buthyl pitavastatin586966-54-365 % similar Pitavastatin lactone141750-63-262 % similar Pitavastatin147511-69-162 % similar Pitavastatin calcium147526-32-759 % similar (4R,6S)-6-[(1E)-2-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid tert-butyl ester147489-06-354 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal148901-68-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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