sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate

C25H17BrNNaO3 — CID 23664877

IUPACsodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCc2ccccc2)n1.[Na+]
InChIInChI=1S/C25H18BrNO3.Na/c26-18-13-14-24(30-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(27-22)25(28)29;/h1-15H,16H2,(H,28,29);/q;+1/p-1
InChIKeyZLIBGIWRVRTEDG-UHFFFAOYSA-M
MW482.31 g/mol
LogP2.12
Rot. Bonds6

About sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate

sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate (PubChem CID 23664877) has the molecular formula C25H17BrNNaO3 and a molecular weight of 482.31 g/mol. Its IUPAC name is sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate
PubChem CID23664877
Molecular FormulaC25H17BrNNaO3
Molecular Weight482.31 g/mol
Exact Mass481.03
IUPAC Namesodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCc2ccccc2)n1.[Na+]
InChIInChI=1S/C25H18BrNO3.Na/c26-18-13-14-24(30-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(27-22)25(28)29;/h1-15H,16H2,(H,28,29);/q;+1/p-1
InChIKeyZLIBGIWRVRTEDG-UHFFFAOYSA-M
XLogP2.12
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 10454544
CID 10454544
CID 23676882
CID 23676882
CID 23710226
CID 23710226
CID 44413140
CID 44413140
CID 1734587
CID 1734587
CID 23664664
CID 23664664
CID 23690266
CID 23690266
CID 23713252
CID 23713252
CID 145967615
CID 145967615
CID 145967655
CID 145967655
CID 145968086
CID 145968086
CID 145968358
CID 145968358

Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate (CID 23664877) is sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCc2ccccc2)n1.[Na+].
What is the InChIKey of sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate?
The InChIKey is ZLIBGIWRVRTEDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18BrNO3.Na/c26-18-13-14-24(30-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(27-22)25(28)29;/h1-15H,16H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate?
sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate has a molecular weight of 482.31 g/mol, XLogP of 2.12, 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-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23664877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).