General Information of the Compound
Compound ID
CP0255614
Compound Name
1,1-bis(4,4'-hydroxyphenyl)-2-phenylbut-1-ene
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Synonyms
1,1-Bhpe
1,1-Bis(4-hydroxyphenyl)-2-phenyl-1-butene
1,1-Bis(4-hydroxyphenyl)-2-phenylbut-1-ene
4,4'-(2-Phenyl-1-butenylidene)bisphenol
4,4'-(2-phenylbut-1-ene-1,1-diyl)diphenol
4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenol
91221-46-4
AC1L1YAG
AKOS030254689
B5114
BDBM50121317
BPKSDMHGDYTXLI-UHFFFAOYSA-N
CHEMBL149791
CTK5G9076
DTXSID50238452
FT-0663304
KB-09832
Phenol, 4,4'-(2-phenyl-1-butenylidene)bis-
SCHEMBL639225
Tamoxifen bis-phenol
Tamoxifenbisphenol
ZINC1849484
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Structure
Formula
C22H20O2
Molecular Weight
316.4
Canonical SMILES
CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
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InChI
InChI=1S/C22H20O2/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(24)15-11-18/h3-15,23-24H,2H2,1H3
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InChIKey
BPKSDMHGDYTXLI-UHFFFAOYSA-N
CAS
91221-46-4
Physicochemical Property
logP
5.4669
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 63059
SID: 15049224
ChEMBL ID
CHEMBL149791
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00886, Estrogen receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000916 MCF7:WS8
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.015 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
EC50 = 1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 3.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000644 MCF-7-2a
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 15 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.06 nM
Clinical Information about the Compound
Drug 1 ( 4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenol )
Drug Name 4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenol
Target(s)
Estrogen receptor (ESR)
 Target Info 
Inhibitor