4-Hydroxytamoxifen

C₂₆H₂₉NO₂CAS 68047-06-3387.52 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
logP: 5.70Crippen estimate
Polar surface area: 32.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 8

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin95% of notifiers
H332 Harmful if inhaled95% of notifiers
H361 Suspected of damaging fertility or the unborn child95% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

68047-06-3

SMILES

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

InChIKey

TXUZVZSFRXZGTL-QPLCGJKRSA-N

InChI

InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

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

Names and synonyms

12 names

Phenol, 4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-
Phenol, 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (Z)-
Phenol, 4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-
4-[(1Z)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol
Hydroxytamoxifen
ICI 79280
trans-Hydroxytamoxifen
trans-4-Hydroxytamoxifen
(Z)-4-Hydroxytamoxifen
4-[(1Z)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenol
4-Hydroxy-(Z)-tamoxifen
(Z)-4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenylbut-1-en-1-yl]phenol

Work with 4-Hydroxytamoxifen

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.

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

Similar compounds

Tamoxifen10540-29-186 % similar Endoxifen112093-28-469 % similar Tamoxifen citrate54965-24-163 % similar Toremifene89778-26-763 % similar Droloxifene citrate97752-20-062 % similar Toremifene citrate89778-27-849 % similar Enclomiphene15690-57-045 % similar Diethylstilbestrol56-53-145 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Droloxifene82413-20-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook