chempirical

Droloxifene citrate

C32H37NO9CAS 97752-20-0579.65 g/mol

Open in Covalent MOL file
ONHOOHOHOOOHOHO
AlcoholAlkeneCarboxylic acidEtherPhenolTertiary amine

Properties

Molecular formula
C32H37NO9
Molar mass
579.65 g/mol
Exact mass
579.2468 Da
logP
4.45Crippen estimate
Polar surface area
164.8 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
13
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
97752-20-0
SMILES
CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey
GTJXPMSTODOYNP-BTKVJIOYSA-N
InChI
InChI=1S/C26H29NO2.C6H8O7/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,19,28H,4,17-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;

Weigh it out

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

Names and synonyms

3 names
  • Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
  • Phenol, 3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (E)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt)
  • Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt)

Work with Droloxifene citrate

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

Tamoxifen citrate54965-24-186 % similar Droloxifene82413-20-573 % similar Toremifene citrate89778-27-869 % similar 4-Hydroxytamoxifen68047-06-362 % similar 4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol68392-35-862 % similar Tamoxifen10540-29-158 % similar Clostilbegit50-41-957 % similar Phenyltoloxamine citrate1176-08-550 % similar

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

Elsewhere

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