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

C20H12ClF3NNaO3 — CID 23690263

IUPACsodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2c(F)cc(F)cc2F)n1.[Na+]
InChIInChI=1S/C20H13ClF3NO3.Na/c21-12-4-5-19(28-10-15-16(23)8-13(22)9-17(15)24)11(6-12)7-14-2-1-3-18(25-14)20(26)27;/h1-6,8-9H,7,10H2,(H,26,27);/q;+1/p-1
InChIKeyADMXKIIZTZAURM-UHFFFAOYSA-M
MW429.76 g/mol
LogP0.69
Rot. Bonds6

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

sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate (PubChem CID 23690263) has the molecular formula C20H12ClF3NNaO3 and a molecular weight of 429.76 g/mol. Its IUPAC name is sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
PubChem CID23690263
Molecular FormulaC20H12ClF3NNaO3
Molecular Weight429.76 g/mol
Exact Mass429.04
IUPAC Namesodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2c(F)cc(F)cc2F)n1.[Na+]
InChIInChI=1S/C20H13ClF3NO3.Na/c21-12-4-5-19(28-10-15-16(23)8-13(22)9-17(15)24)11(6-12)7-14-2-1-3-18(25-14)20(26)27;/h1-6,8-9H,7,10H2,(H,26,27);/q;+1/p-1
InChIKeyADMXKIIZTZAURM-UHFFFAOYSA-M
XLogP0.69
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.76
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylic acid
CID 11495634
sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 68838059
5-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 59845812
ethyl 6-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384265
4-chloro-6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384279
6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxamide;hydrochloride
CID 140535401
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-(4-chlorophenyl)sulfonylpyridine-2-carboxamide
CID 71519482
ethane;ethyl 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 143249319
sodium 4-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-2-carboxylate
CID 23678184
sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate
CID 23686962
N-(3-bromophenyl)sulfonyl-6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxamide
CID 11498213
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide
CID 24753593

Frequently Asked Questions

What is the IUPAC name of sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate (CID 23690263) is sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate is O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2c(F)cc(F)cc2F)n1.[Na+].
What is the InChIKey of sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is ADMXKIIZTZAURM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13ClF3NO3.Na/c21-12-4-5-19(28-10-15-16(23)8-13(22)9-17(15)24)11(6-12)7-14-2-1-3-18(25-14)20(26)27;/h1-6,8-9H,7,10H2,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 429.76 g/mol, XLogP of 0.69, 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-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 23690263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).