Droloxifene

C₂₆H₂₉NO₂CAS 82413-20-5387.52 g/mol

Open in Covalent MOL file

Alkene Ether Phenol Tertiary amine

Properties

Molecular formula: C₂₆H₂₉NO₂
Molar mass: 387.52 g/mol
Exact mass: 387.2198 Da
Melting point: 158–159 °C
logP: 5.70Crippen estimate
Polar surface area: 32.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 8
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H317 May cause an allergic skin reactionSensitization, Skin
H351 Suspected of causing cancerCarcinogenicity
H360F *** May damage fertilityReproductive toxicity
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 604-073-00-5), via PubChem.

Precautionary statements

P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

82413-20-5

SMILES

CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1

InChIKey

ZQZFYGIXNQKOAV-OCEACIFDSA-N

InChI

InChI=1S/C26H29NO2/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/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+

Weigh it out

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

Names and synonyms

9 names

Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-
Phenol, 3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (E)-
Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-
3-[(1E)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol
K 060
K 21.060E
3-Hydroxytamoxifen
K 060E
E-Droloxifene

Work with Droloxifene

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.

Droloxifene citrate97752-20-0Salt

Similar compounds

Tamoxifen10540-29-179 % similar Tamoxifen citrate54965-24-159 % similar Toremifene89778-26-758 % similar Endoxifen112093-28-458 % similar Toremifene citrate89778-27-846 % similar Enclomiphene15690-57-042 % similar Clomiphene911-45-542 % similar Ospemifene128607-22-740 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxytamoxifen68047-06-3 4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol68392-35-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook