sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate

C17H17ClNNaO3 — CID 23678676

IUPACsodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate
SMILESCC(C)COc1ccc(Cl)cc1Cc1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C17H18ClNO3.Na/c1-11(2)10-22-16-7-6-13(18)8-12(16)9-14-4-3-5-15(19-14)17(20)21;/h3-8,11H,9-10H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyCAZPOCQNDDDFJU-UHFFFAOYSA-M
MW341.77 g/mol
LogP-0.27
Rot. Bonds6

About sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate

sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate (PubChem CID 23678676) has the molecular formula C17H17ClNNaO3 and a molecular weight of 341.77 g/mol. Its IUPAC name is sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate
PubChem CID23678676
Molecular FormulaC17H17ClNNaO3
Molecular Weight341.77 g/mol
Exact Mass341.08
IUPAC Namesodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate
SMILESCC(C)COc1ccc(Cl)cc1Cc1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C17H18ClNO3.Na/c1-11(2)10-22-16-7-6-13(18)8-12(16)9-14-4-3-5-15(19-14)17(20)21;/h3-8,11H,9-10H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyCAZPOCQNDDDFJU-UHFFFAOYSA-M
XLogP-0.27
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 5-0.27
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-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate (CID 23678676) is sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate is CC(C)COc1ccc(Cl)cc1Cc1cccc(C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is CAZPOCQNDDDFJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18ClNO3.Na/c1-11(2)10-22-16-7-6-13(18)8-12(16)9-14-4-3-5-15(19-14)17(20)21;/h3-8,11H,9-10H2,1-2H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate?
sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 341.77 g/mol, XLogP of -0.27, 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-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 23678676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).