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

C20H13Cl2FNNaO3 — CID 23696680

IUPACsodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2Cl)n1.[Na+]
InChIInChI=1S/C20H14Cl2FNO3.Na/c21-14-5-7-19(27-11-12-4-6-15(23)10-17(12)22)13(8-14)9-16-2-1-3-18(24-16)20(25)26;/h1-8,10H,9,11H2,(H,25,26);/q;+1/p-1
InChIKeyULMVHDYUXBTTIU-UHFFFAOYSA-M
MW428.22 g/mol
LogP1.06
Rot. Bonds6

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

sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate (PubChem CID 23696680) has the molecular formula C20H13Cl2FNNaO3 and a molecular weight of 428.22 g/mol. Its IUPAC name is sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
PubChem CID23696680
Molecular FormulaC20H13Cl2FNNaO3
Molecular Weight428.22 g/mol
Exact Mass427.02
IUPAC Namesodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2Cl)n1.[Na+]
InChIInChI=1S/C20H14Cl2FNO3.Na/c21-14-5-7-19(27-11-12-4-6-15(23)10-17(12)22)13(8-14)9-16-2-1-3-18(24-16)20(25)26;/h1-8,10H,9,11H2,(H,25,26);/q;+1/p-1
InChIKeyULMVHDYUXBTTIU-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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Frequently Asked Questions

What is the IUPAC name of sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate (CID 23696680) is sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate is O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2Cl)n1.[Na+].
What is the InChIKey of sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is ULMVHDYUXBTTIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14Cl2FNO3.Na/c21-14-5-7-19(27-11-12-4-6-15(23)10-17(12)22)13(8-14)9-16-2-1-3-18(24-16)20(25)26;/h1-8,10H,9,11H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate?
sodium 6-[[5-chloro-2-[(2-chloro-4-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-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 23696680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).