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Sodium 6-(5-chloro-2-(2,4-dichlorobenzyloxy)benzyl)picolinate

PubChem CID
59384253
Structure
Sodium 6-(5-chloro-2-(2,4-dichlorobenzyloxy)benzyl)picolinate_small.png
Sodium 6-(5-chloro-2-(2,4-dichlorobenzyloxy)benzyl)picolinate_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL467720
  • BDBM50259613
  • sodium 6-(5-chloro-2-(2,4-dichlorobenzyloxy)benzyl)picolinate
Molecular Weight
421.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2012-08-20
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Sodium 6-(5-chloro-2-(2,4-dichlorobenzyloxy)benzyl)picolinate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C20H14Cl3NO3/c21-14-6-7-19(27-11-12-4-5-15(22)10-17(12)23)13(8-14)9-16-2-1-3-18(24-16)20(25)26/h1-8,10H,9,11H2,(H,25,26)/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

HCPHPDMGLACHFJ-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC(=NC(=C1)C(=O)[O-])CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H13Cl3NO3-
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 Pharos Ligand ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
421.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
6.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
419.996101 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
419.996101 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
62.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
490
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

5.4 Chemical-Disease Co-Occurrences in Patents

5.5 Chemical-Gene Co-Occurrences in Patents

6 Information Sources

  1. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    sodium 6-(5-chloro-2-(2,4-dichlorobenzyloxy)benzyl)picolinate
    https://pharos.nih.gov/ligands/UG8C9TML75W3
  2. PubChem
  3. PATENTSCOPE (WIPO)
CONTENTS