chempirical

Raloxifene

C28H27NO4SCAS 84449-90-1473.59 g/mol

Open in Covalent MOL file
OONOHSHO
EtherKetonePhenolTertiary amine

Properties

Molecular formula
C28H27NO4S
Molar mass
473.59 g/mol
Exact mass
473.1661 Da
Melting point
143–147 °C
logP
6.08Crippen estimate
Polar surface area
70.0 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7

Identifiers

CAS number
84449-90-1
SMILES
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey
GZUITABIAKMVPG-UHFFFAOYSA-N
InChI
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-
  • [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone
  • LY 139481
  • Keoxifene
  • [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone
  • [6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
  • 2-(4-Hydroxyphenyl)-3-[4-[2-(piperidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-ol

Work with Raloxifene

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

Raloxifene hydrochloride82640-04-895 % similar 4-(2-Piperidinoethoxy)benzoic acid hydrochloride84449-80-944 % similar Bazedoxifene198481-32-243 % similar Bazedoxifene acetate198481-33-343 % similar 1-[2-(4-Bromophenoxy)ethyl]pyrrolidine1081-73-836 % similar Dyclonine586-60-736 % similar Lasofoxifene tartrate190791-29-836 % similar Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2)500791-70-835 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook