sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate

C25H14ClF3NNaO3 — CID 23713252

IUPACsodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2c(F)cc(F)cc2F)n1.[Na+]
InChIInChI=1S/C25H15ClF3NO3.Na/c26-14-8-9-24(33-13-19-20(28)11-15(27)12-21(19)29)18(10-14)16-4-1-2-5-17(16)22-6-3-7-23(30-22)25(31)32;/h1-12H,13H2,(H,31,32);/q;+1/p-1
InChIKeyVPPGHWGHBSXKCO-UHFFFAOYSA-M
MW491.83 g/mol
LogP2.43
Rot. Bonds6

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

sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 23713252) has the molecular formula C25H14ClF3NNaO3 and a molecular weight of 491.83 g/mol. Its IUPAC name is sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
PubChem CID23713252
Molecular FormulaC25H14ClF3NNaO3
Molecular Weight491.83 g/mol
Exact Mass491.05
IUPAC Namesodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2c(F)cc(F)cc2F)n1.[Na+]
InChIInChI=1S/C25H15ClF3NO3.Na/c26-14-8-9-24(33-13-19-20(28)11-15(27)12-21(19)29)18(10-14)16-4-1-2-5-17(16)22-6-3-7-23(30-22)25(31)32;/h1-12H,13H2,(H,31,32);/q;+1/p-1
InChIKeyVPPGHWGHBSXKCO-UHFFFAOYSA-M
XLogP2.43
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.83
LogP ≤ 52.43
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-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate (CID 23713252) is sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2c(F)cc(F)cc2F)n1.[Na+].
What is the InChIKey of sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is VPPGHWGHBSXKCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H15ClF3NO3.Na/c26-14-8-9-24(33-13-19-20(28)11-15(27)12-21(19)29)18(10-14)16-4-1-2-5-17(16)22-6-3-7-23(30-22)25(31)32;/h1-12H,13H2,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate?
sodium 6-[2-[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 491.83 g/mol, XLogP of 2.43, 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-[(2,4,6-trifluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23713252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).