sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate

C20H13Cl2FNNaO3 — CID 68838059

IUPACsodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2c(Cl)cccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIInChI=1S/C20H14Cl2FNO3.Na/c21-13-8-7-12(17(23)9-13)11-27-19-6-2-4-16(22)15(19)10-14-3-1-5-18(24-14)20(25)26;/h1-9H,10-11H2,(H,25,26);/q;+1/p-1
InChIKeyZDYOKDJLUVUBRA-UHFFFAOYSA-M
MW428.22 g/mol
LogP1.06
Rot. Bonds6

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

sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate (PubChem CID 68838059) has the molecular formula C20H13Cl2FNNaO3 and a molecular weight of 428.22 g/mol. Its IUPAC name is sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
PubChem CID68838059
Molecular FormulaC20H13Cl2FNNaO3
Molecular Weight428.22 g/mol
Exact Mass427.02
IUPAC Namesodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2c(Cl)cccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIInChI=1S/C20H14Cl2FNO3.Na/c21-13-8-7-12(17(23)9-13)11-27-19-6-2-4-16(22)15(19)10-14-3-1-5-18(24-14)20(25)26;/h1-9H,10-11H2,(H,25,26);/q;+1/p-1
InChIKeyZDYOKDJLUVUBRA-UHFFFAOYSA-M
XLogP1.06
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 51.06
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-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23690263
4-chloro-6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384279
[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methanamine
CID 114848279
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-(4-chlorophenyl)sulfonylpyridine-2-carboxamide
CID 71519482
N-(3-bromophenyl)sulfonyl-6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxamide
CID 11498213
6-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 91900452
sodium 4-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-2-carboxylate
CID 23678184
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide
CID 24753593
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 114847687
2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786412
ethyl 6-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384265

Frequently Asked Questions

What is the IUPAC name of sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate (CID 68838059) is sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate is O=C([O-])c1cccc(Cc2c(Cl)cccc2OCc2ccc(Cl)cc2F)n1.[Na+].
What is the InChIKey of sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is ZDYOKDJLUVUBRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14Cl2FNO3.Na/c21-13-8-7-12(17(23)9-13)11-27-19-6-2-4-16(22)15(19)10-14-3-1-5-18(24-14)20(25)26;/h1-9H,10-11H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 428.22 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 68838059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).