Trioxifene

HCID 50139

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 63619-84-1
Standard SMILES: COc1ccc(C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c3ccccc3CC2)cc1
InChIKey: IHGLINDYFMDHJG-UHFFFAOYSA-N
Molecular formula: C30H31NO3
Average molar mass: 453.6 g/mol
Monoisotopic mass: 453.23039385

Names & identifiers

Preferred name: Trioxifene
IUPAC: [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
English name: Trioxifene
Molecular formula: C30H31NO3
Molecular weight: 453.57

Names & synonyms

TRIOXIFENE63619-84-1TrioxifenoTrioxifenumR0130F043HDTXSID302129973,4-dihydro-2-(p-methoxyphenyl)-1-naphthyl p-(2-(1-pyrrolidinyl)ethoxy)phenylketoneRefChem:191868DTXCID60135488LY 88571(3,4-Dihydro-2-(4-methoxyphenyl)-1-naphthalenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl) MethanoneMethanone, (3,4-dihydro-2-(4-methoxyphenyl)-1naphthalenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-

Show more names

Trioxifen3,4-Dihydro-2-(p-methoxyphenyl)-1-naphthyl p-(2-(1-pyrrolidinyl)ethoxy)phenyl)ketone(3,4-Dihydro-2-(4-methoxyphenyl)-1-naphthyl)(4-(2-(1-pyrrolidinyl)ethyl)phenyl)keton[3,4-Dihydro-2-(4-methoxyphenyl)naphthalen-1-yl]4-[2-(1-pyrrolidinyl)ethoxy]phenyl ketone

Trioxifene [INN][2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanoneTrioxifeno [INN-Spanish]Trioxifenum [INN-Latin]Lilly 88571UNII-R0130F043HCHEMBL110057orb2815170

Database identifiers

CAS: 63619-84-1
PubChem CID: 50139
DTXSID: DTXSID30212997
ChEMBL: CHEMBL110057
UNII: R0130F043H
Nikkaji: J19.668A

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 38.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 34
Formal charge: 0
Complexity: 696

Physicochemical properties

solubility: soluble in No data available
FDA UNII: 130 F043H · R0130F043H

Chemistry & industry

Applications · 2 items

UsesAnti-estrogen.

UsesTrioxifene (LY-133,314) is a selective estrogen receptor modulator (SERM) with competitive binding activity against estradiol for estrogen receptor {α} (ER{α}) and antagonistic activity against ER{α}-mediated gene expression. It may be useful for the treatment of breast cancer.