General Information of the Compound
Compound ID
CP0944369
Compound Name
3-((4-chlorophenoxy)methyl)benzoic acid
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Structure
Formula
C14H11ClO3
Molecular Weight
262.692
Canonical SMILES
O=C(O)c1cccc(COc2ccc(Cl)cc2)c1
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InChI
InChI=1S/C14H11ClO3/c15-12-4-6-13(7-5-12)18-9-10-2-1-3-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)
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InChIKey
OQKCKBQDCXPSQE-UHFFFAOYSA-N
Physicochemical Property
logP
3.6172
Rotatable Bonds
4
Heavy Atom Count
18
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 584777
ChEMBL ID
CHEMBL4873423
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: PT06353, Mas-related G-protein coupled receptor member X4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 100 nM
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