sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate

C20H13ClF2NNaO3 — CID 23674081

IUPACsodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)n1.[Na+]
InChIInChI=1S/C20H14ClF2NO3.Na/c21-14-5-7-19(27-11-12-4-6-15(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);/q;+1/p-1
InChIKeyXGSUHNAUHOKJCG-UHFFFAOYSA-M
MW411.77 g/mol
LogP0.55
Rot. Bonds6

About sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate

sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate (PubChem CID 23674081) has the molecular formula C20H13ClF2NNaO3 and a molecular weight of 411.77 g/mol. Its IUPAC name is sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
PubChem CID23674081
Molecular FormulaC20H13ClF2NNaO3
Molecular Weight411.77 g/mol
Exact Mass411.04
IUPAC Namesodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)n1.[Na+]
InChIInChI=1S/C20H14ClF2NO3.Na/c21-14-5-7-19(27-11-12-4-6-15(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);/q;+1/p-1
InChIKeyXGSUHNAUHOKJCG-UHFFFAOYSA-M
XLogP0.55
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate (CID 23674081) is sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate is O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)n1.[Na+].
What is the InChIKey of sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is XGSUHNAUHOKJCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14ClF2NO3.Na/c21-14-5-7-19(27-11-12-4-6-15(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);/q;+1/p-1.
What are the key properties of sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 411.77 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 23674081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).