H50

1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid

Created:	2012-12-04
Last modified:	2013-06-19

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3 entries where H50 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	12

2D diagram of H50

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Chemical Component Summary
Name	1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid
Systematic Name (OpenEye OEToolkits)	1-[4-(3,4-dichlorophenyl)-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid
Formula	C₁₆ H₁₁ Cl₂ F O₂
Molecular Weight	325.162
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccc(c1c(F)cc(cc1)C2(C(=O)O)CC2)cc3Cl
SMILES	CACTVS	3.370	OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(Cl)c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O)Cl)Cl
Canonical SMILES	CACTVS	3.370	OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(Cl)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O)Cl)Cl
InChI	InChI	1.03	InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
InChIKey	InChI	1.03	LIYLTQQDABRNRX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB16825
Name	Itanapraced
Groups	investigational
Synonyms	Itanapraced
Categories	Acids, Acyclic Amyloid Precursor Protein Secretases, antagonists & inhibitors Benzene Derivatives Biphenyl Compounds Cycloparaffins Enzyme Inhibitors Gamma Secretase Inhibitors and Modulators Propionates
CAS number	749269-83-8

Related Resource References

Resource Name	Reference
PubChem	9996409
ChEMBL	CHEMBL196945

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