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

C22H17BrNNaO3 — CID 23684375

IUPACsodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESC=C(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C22H18BrNO3.Na/c1-14(2)13-27-21-11-10-15(23)12-18(21)16-6-3-4-7-17(16)19-8-5-9-20(24-19)22(25)26;/h3-12H,1,13H2,2H3,(H,25,26);/q;+1/p-1
InChIKeyODTHMYAPHZWSEY-UHFFFAOYSA-M
MW446.28 g/mol
LogP1.50
Rot. Bonds6

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

sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 23684375) has the molecular formula C22H17BrNNaO3 and a molecular weight of 446.28 g/mol. Its IUPAC name is sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate
PubChem CID23684375
Molecular FormulaC22H17BrNNaO3
Molecular Weight446.28 g/mol
Exact Mass445.03
IUPAC Namesodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESC=C(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C22H18BrNO3.Na/c1-14(2)13-27-21-11-10-15(23)12-18(21)16-6-3-4-7-17(16)19-8-5-9-20(24-19)22(25)26;/h3-12H,1,13H2,2H3,(H,25,26);/q;+1/p-1
InChIKeyODTHMYAPHZWSEY-UHFFFAOYSA-M
XLogP1.50
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 23676882
CID 23676882
CID 23686961
CID 23686961
CID 23710226
CID 23710226
CID 44413140
CID 44413140
CID 23664664
CID 23664664
CID 23673471
CID 23673471
CID 3514994
CID 3514994
CID 145967655
CID 145967655
CID 145968086
CID 145968086
CID 145968358
CID 145968358
CID 145968553
CID 145968553
CID 145969951
CID 145969951

Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate (CID 23684375) is sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate is C=C(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is ODTHMYAPHZWSEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18BrNO3.Na/c1-14(2)13-27-21-11-10-15(23)12-18(21)16-6-3-4-7-17(16)19-8-5-9-20(24-19)22(25)26;/h3-12H,1,13H2,2H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate?
sodium 6-[2-[5-bromo-2-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 446.28 g/mol, XLogP of 1.50, 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-(2-methylprop-2-enoxy)phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23684375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).