sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate

C22H19ClNNaO3 — CID 23710226

IUPACsodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate
SMILESCCCCOc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C22H20ClNO3.Na/c1-2-3-13-27-21-12-11-15(23)14-18(21)16-7-4-5-8-17(16)19-9-6-10-20(24-19)22(25)26;/h4-12,14H,2-3,13H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyBZKBCQPMNSJNSW-UHFFFAOYSA-M
MW403.84 g/mol
LogP1.62
Rot. Bonds7

About sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate

sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate (PubChem CID 23710226) has the molecular formula C22H19ClNNaO3 and a molecular weight of 403.84 g/mol. Its IUPAC name is sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate
PubChem CID23710226
Molecular FormulaC22H19ClNNaO3
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Namesodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate
SMILESCCCCOc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C22H20ClNO3.Na/c1-2-3-13-27-21-12-11-15(23)14-18(21)16-7-4-5-8-17(16)19-9-6-10-20(24-19)22(25)26;/h4-12,14H,2-3,13H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyBZKBCQPMNSJNSW-UHFFFAOYSA-M
XLogP1.62
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate (CID 23710226) is sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate is CCCCOc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate?
The InChIKey is BZKBCQPMNSJNSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20ClNO3.Na/c1-2-3-13-27-21-12-11-15(23)14-18(21)16-7-4-5-8-17(16)19-9-6-10-20(24-19)22(25)26;/h4-12,14H,2-3,13H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate?
sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate has a molecular weight of 403.84 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-(2-butoxy-5-chlorophenyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23710226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).