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

C25H16BrFNNaO3 — CID 23713253

IUPACsodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)n1.[Na+]
InChIInChI=1S/C25H17BrFNO3.Na/c26-17-10-13-24(31-15-16-8-11-18(27)12-9-16)21(14-17)19-4-1-2-5-20(19)22-6-3-7-23(28-22)25(29)30;/h1-14H,15H2,(H,29,30);/q;+1/p-1
InChIKeyDHBLHHYTVZSFNG-UHFFFAOYSA-M
MW500.30 g/mol
LogP2.26
Rot. Bonds6

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

sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 23713253) has the molecular formula C25H16BrFNNaO3 and a molecular weight of 500.30 g/mol. Its IUPAC name is sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
PubChem CID23713253
Molecular FormulaC25H16BrFNNaO3
Molecular Weight500.30 g/mol
Exact Mass499.02
IUPAC Namesodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)n1.[Na+]
InChIInChI=1S/C25H17BrFNO3.Na/c26-17-10-13-24(31-15-16-8-11-18(27)12-9-16)21(14-17)19-4-1-2-5-20(19)22-6-3-7-23(28-22)25(29)30;/h1-14H,15H2,(H,29,30);/q;+1/p-1
InChIKeyDHBLHHYTVZSFNG-UHFFFAOYSA-M
XLogP2.26
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23684928
sodium 6-[2-[5-bromo-2-[(2S)-2-methylbutoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23690268
sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23689714
sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 69455323
6-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 91900452
6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid
CID 11561708
sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
CID 59808916
6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 58974056
sodium 6-[2-(5-chloro-2-cyclopentyloxyphenyl)phenyl]pyridine-2-carboxylate
CID 23699583
sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 68935383
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
6-(5-bromo-2-methoxyphenyl)pyridine-2-carboxylic acid
CID 24730144

Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate (CID 23713253) is sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)n1.[Na+].
What is the InChIKey of sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is DHBLHHYTVZSFNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17BrFNO3.Na/c26-17-10-13-24(31-15-16-8-11-18(27)12-9-16)21(14-17)19-4-1-2-5-20(19)22-6-3-7-23(28-22)25(29)30;/h1-14H,15H2,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate?
sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 500.30 g/mol, XLogP of 2.26, 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-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23713253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).