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

C23H21BrNNaO3 — CID 23684928

IUPACsodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESCC(C)(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C23H22BrNO3.Na/c1-23(2,3)14-28-21-12-11-15(24)13-18(21)16-7-4-5-8-17(16)19-9-6-10-20(25-19)22(26)27;/h4-13H,14H2,1-3H3,(H,26,27);/q;+1/p-1
InChIKeyUDDNQLWKOZBEMB-UHFFFAOYSA-M
MW462.32 g/mol
LogP1.97
Rot. Bonds5

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

sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 23684928) has the molecular formula C23H21BrNNaO3 and a molecular weight of 462.32 g/mol. Its IUPAC name is sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
PubChem CID23684928
Molecular FormulaC23H21BrNNaO3
Molecular Weight462.32 g/mol
Exact Mass461.06
IUPAC Namesodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESCC(C)(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C23H22BrNO3.Na/c1-23(2,3)14-28-21-12-11-15(24)13-18(21)16-7-4-5-8-17(16)19-9-6-10-20(25-19)22(26)27;/h4-13H,14H2,1-3H3,(H,26,27);/q;+1/p-1
InChIKeyUDDNQLWKOZBEMB-UHFFFAOYSA-M
XLogP1.97
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid
CID 11561708
sodium 6-[2-[5-bromo-2-[(2S)-2-methylbutoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23690268
sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23713253
sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23689714
6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974055
sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 69455323
6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 58974056
6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974040
sodium 6-[2-(5-chloro-2-cyclopentyloxyphenyl)phenyl]pyridine-2-carboxylate
CID 23699583
6-(5-bromo-2-methoxyphenyl)pyridine-2-carboxylic acid
CID 24730144
ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 58974058
sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
CID 59808916

Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate (CID 23684928) is sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate is CC(C)(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is UDDNQLWKOZBEMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22BrNO3.Na/c1-23(2,3)14-28-21-12-11-15(24)13-18(21)16-7-4-5-8-17(16)19-9-6-10-20(25-19)22(26)27;/h4-13H,14H2,1-3H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate?
sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 462.32 g/mol, XLogP of 1.97, 5 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-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23684928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).