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

C22H19ClNNaO3 — CID 23686961

IUPACsodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESCC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C22H20ClNO3.Na/c1-14(2)13-27-21-11-10-15(23)12-18(21)16-6-3-4-7-17(16)19-8-5-9-20(24-19)22(25)26;/h3-12,14H,13H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyHCPQFFJXXAUWBN-UHFFFAOYSA-M
MW403.84 g/mol
LogP1.47
Rot. Bonds6

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

sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 23686961) has the molecular formula C22H19ClNNaO3 and a molecular weight of 403.84 g/mol. Its IUPAC name is sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
PubChem CID23686961
Molecular FormulaC22H19ClNNaO3
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Namesodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESCC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C22H20ClNO3.Na/c1-14(2)13-27-21-11-10-15(23)12-18(21)16-6-3-4-7-17(16)19-8-5-9-20(24-19)22(25)26;/h3-12,14H,13H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyHCPQFFJXXAUWBN-UHFFFAOYSA-M
XLogP1.47
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate (CID 23686961) is sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate is CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is HCPQFFJXXAUWBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20ClNO3.Na/c1-14(2)13-27-21-11-10-15(23)12-18(21)16-6-3-4-7-17(16)19-8-5-9-20(24-19)22(25)26;/h3-12,14H,13H2,1-2H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate?
sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 403.84 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23686961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).