Droloxifene citrate

C32H37NO9CAS 97752-20-0579.65 g/mol

Open in Covalent MOL file
ONHOOHOOHOOHOHO
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

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
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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Droloxifene82413-20-5Free base Trisodium citrate68-04-2Salt Potassium citrate866-84-2Salt Calcium citrate813-94-5Salt Ammonium ferric citrate1185-57-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt Triammonium citrate3458-72-8Salt Aluminium citrate31142-56-0Salt

Similar compounds

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 Endoxifen112093-28-445 % similar Toremifene89778-26-744 % similar 3'-Hydroxypropiophenone13103-80-533 % similar Enclomiphene15690-57-033 % similar Clomiphene911-45-533 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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