sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate

C25H15BrClFNNaO3 — CID 23664664

IUPACsodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccc(Br)cc2F)n1.[Na+]
InChIInChI=1S/C25H16BrClFNO3.Na/c26-16-9-8-15(21(28)12-16)14-32-24-11-10-17(27)13-20(24)18-4-1-2-5-19(18)22-6-3-7-23(29-22)25(30)31;/h1-13H,14H2,(H,30,31);/q;+1/p-1
InChIKeyAIBIIRZMQWLFDZ-UHFFFAOYSA-M
MW534.74 g/mol
LogP2.92
Rot. Bonds6

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

sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate (PubChem CID 23664664) has the molecular formula C25H15BrClFNNaO3 and a molecular weight of 534.74 g/mol. Its IUPAC name is sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate
PubChem CID23664664
Molecular FormulaC25H15BrClFNNaO3
Molecular Weight534.74 g/mol
Exact Mass532.98
IUPAC Namesodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccc(Br)cc2F)n1.[Na+]
InChIInChI=1S/C25H16BrClFNO3.Na/c26-16-9-8-15(21(28)12-16)14-32-24-11-10-17(27)13-20(24)18-4-1-2-5-19(18)22-6-3-7-23(29-22)25(30)31;/h1-13H,14H2,(H,30,31);/q;+1/p-1
InChIKeyAIBIIRZMQWLFDZ-UHFFFAOYSA-M
XLogP2.92
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.74
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate (CID 23664664) is sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccc(Br)cc2F)n1.[Na+].
What is the InChIKey of sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is AIBIIRZMQWLFDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H16BrClFNO3.Na/c26-16-9-8-15(21(28)12-16)14-32-24-11-10-17(27)13-20(24)18-4-1-2-5-19(18)22-6-3-7-23(29-22)25(30)31;/h1-13H,14H2,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate?
sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 534.74 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23664664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).