6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid

C23H22BrNO3 — CID 11561708

IUPAC6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)O)n1
InChIInChI=1S/C23H22BrNO3/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)
InChIKeyKMCHNDHZZIQZFU-UHFFFAOYSA-N
MW440.34 g/mol
LogP6.30
Rot. Bonds5

About 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid

6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 11561708) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid
PubChem CID11561708
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Name6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)O)n1
InChIInChI=1S/C23H22BrNO3/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)
InChIKeyKMCHNDHZZIQZFU-UHFFFAOYSA-N
XLogP6.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23684928
6-(5-bromo-2-methoxyphenyl)pyridine-2-carboxylic acid
CID 24730144
sodium 6-[2-[5-bromo-2-[(2S)-2-methylbutoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23690268
6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974055
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
sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 69455323
6-(3-bromophenyl)pyridine-2-carboxylic acid
CID 82378732
6-[2-(aminomethyl)phenyl]pyridine-2-carboxylic acid
CID 22345553
6-[2-(dimethylsulfamoyl)phenyl]pyridine-2-carboxylic acid
CID 53224571
ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 58974058
6-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 91900452

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid (CID 11561708) is 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid is CC(C)(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)O)n1.
What is the InChIKey of 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is KMCHNDHZZIQZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO3/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).
What are the key properties of 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid?
6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 440.34 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11561708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).