chlorotrianisene   Click here for help

GtoPdb Ligand ID: 7146

Synonyms: chlortrianisestrol | Tace®
Approved drug
chlorotrianisene is an approved drug (FDA (date unknown))
Compound class: Synthetic organic
Comment: Chlorotrianisene is a non-steroidal estrogen mimic.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 27.69
Molecular weight 380.12
XLogP 6.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC
Isomeric SMILES COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC
InChI InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
InChI Key BFPSDSIWYFKGBC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (date unknown))
IUPAC Name Click here for help
1-[2-chloro-1,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene
International Nonproprietary Names Click here for help
INN number INN
595 chlorotrianisene
Synonyms Click here for help
chlortrianisestrol | Tace®
Database Links Click here for help
CAS Registry No. 569-57-3
ChEMBL Ligand CHEMBL1200761
DrugBank Ligand DB00269
DrugCentral Ligand 610
GtoPdb PubChem SID 178103721
PubChem CID 11289
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Wikipedia Chlorotrianisene