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

C₂₇H₂₆FNO₄CAS 148901-69-3447.51 g/mol

Open in Covalent MOL file

Alcohol Alkene Aryl halide Ester Ketone

Properties

Molecular formula: C₂₇H₂₆FNO₄
Molar mass: 447.51 g/mol
Exact mass: 447.1846 Da
logP: 5.20Crippen estimate
Polar surface area: 76.5 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 9
Double bonds: EE/Z, in SMILES order

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

Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate172336-32-279 % similar Pitavastatin147511-69-162 % similar Pitavastatin calcium147526-32-759 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal148901-68-253 % similar 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxaldehyde121660-37-551 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenenitrile256431-72-851 % similar Methyl 2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxylate121659-86-747 % similar [2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol121660-11-544 % similar

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

Elsewhere

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