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

C25H23BrNNaO3 — CID 23689714

IUPACsodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCC2CCCCC2)n1.[Na+]
InChIInChI=1S/C25H24BrNO3.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;/h4-6,9-15,17H,1-3,7-8,16H2,(H,28,29);/q;+1/p-1
InChIKeyFYUPQWONFILWBK-UHFFFAOYSA-M
MW488.36 g/mol
LogP2.50
Rot. Bonds6

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

sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 23689714) has the molecular formula C25H23BrNNaO3 and a molecular weight of 488.36 g/mol. Its IUPAC name is sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
PubChem CID23689714
Molecular FormulaC25H23BrNNaO3
Molecular Weight488.36 g/mol
Exact Mass487.08
IUPAC Namesodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCC2CCCCC2)n1.[Na+]
InChIInChI=1S/C25H24BrNO3.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;/h4-6,9-15,17H,1-3,7-8,16H2,(H,28,29);/q;+1/p-1
InChIKeyFYUPQWONFILWBK-UHFFFAOYSA-M
XLogP2.50
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23684928
sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23713253
sodium 6-[2-[5-bromo-2-[(2S)-2-methylbutoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23690268
sodium 6-[2-(5-chloro-2-cyclopentyloxyphenyl)phenyl]pyridine-2-carboxylate
CID 23699583
6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid
CID 11561708
6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974040
6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 58974056
sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
CID 59808916
4-bromo-2-(chloromethyl)-1-(cyclohexylmethoxy)benzene
CID 28981481
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-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate (CID 23689714) is sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]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-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is FYUPQWONFILWBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24BrNO3.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;/h4-6,9-15,17H,1-3,7-8,16H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 488.36 g/mol, XLogP of 2.50, 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-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23689714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).