General Information of the Compound
Compound ID
CP0374960
Compound Name
(3Z)-3-[(4-methoxyphenyl)methylidene]-2-benzofuran-1-one
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Structure
Formula
C16H12O3
Molecular Weight
252.269
Canonical SMILES
COc1ccc(\C=C2/OC(=O)c3ccccc23)cc1
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InChI
InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)19-15/h2-10H,1H3/b15-10-
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InChIKey
XBPLURLJIACOAL-GDNBJRDFSA-N
CAS
4767-61-7
Physicochemical Property
logP
3.3637
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
35.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 678308
SID: 16740608
ChEMBL ID
CHEMBL67100
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: PT02148, Transient receptor potential cation channel subfamily A member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 1300 nM
   TI
   LI
   LO
   TS
2
IC50 = 2200 nM
   TI
   LI
   LO
   TS
Protein ID: PT05529, Transient receptor potential cation channel subfamily M member 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
EC50 = 1800 nM
   TI
   LI
   LO
   TS
2
IC50 = 3400 nM
   TI
   LI
   LO
   TS
3
IC50 = 11300 nM
   TI
   LI
   LO
   TS