General Information of the Compound
Compound ID
CP0274707
Compound Name
1-[(E)-2-(4-ethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
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Structure
Formula
C18H20O3
Molecular Weight
284.355
Canonical SMILES
CCOc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1
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InChI
InChI=1S/C18H20O3/c1-4-21-16-9-7-14(8-10-16)5-6-15-11-17(19-2)13-18(12-15)20-3/h5-13H,4H2,1-3H3/b6-5+
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InChIKey
KDXLDHCWXKUFFD-AATRIKPKSA-N
Physicochemical Property
logP
4.2729
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
27.69
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 11300595
SID: 16388863
ChEMBL ID
CHEMBL175525
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
Ki = 380.8 nM
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