2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid

C22H15F3N2O5 — CID 143975575

IUPAC2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid
SMILESN#Cc1cc(-c2cc(C(=O)O)c(O)cn2)ccc1-c1ccc(OCCOC(F)(F)F)cc1
InChIInChI=1S/C22H15F3N2O5/c23-22(24,25)32-8-7-31-16-4-1-13(2-5-16)17-6-3-14(9-15(17)11-26)19-10-18(21(29)30)20(28)12-27-19/h1-6,9-10,12,28H,7-8H2,(H,29,30)
InChIKeyFEOHPZUXPOKNSZ-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.61
Rot. Bonds7

About 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid

2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid (PubChem CID 143975575) has the molecular formula C22H15F3N2O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid
PubChem CID143975575
Molecular FormulaC22H15F3N2O5
Molecular Weight444.37 g/mol
Exact Mass444.09
IUPAC Name2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid
SMILESN#Cc1cc(-c2cc(C(=O)O)c(O)cn2)ccc1-c1ccc(OCCOC(F)(F)F)cc1
InChIInChI=1S/C22H15F3N2O5/c23-22(24,25)32-8-7-31-16-4-1-13(2-5-16)17-6-3-14(9-15(17)11-26)19-10-18(21(29)30)20(28)12-27-19/h1-6,9-10,12,28H,7-8H2,(H,29,30)
InChIKeyFEOHPZUXPOKNSZ-UHFFFAOYSA-N
XLogP4.61
TPSA112.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-4-(furan-3-yl)phenyl]-5-fluoropyridine-4-carboxylic acid
CID 70821245
2-(3-cyano-5-fluoro-4-phenylphenyl)-5-hydroxypyridine-4-carboxylic acid
CID 45377253
2-(3-cyano-4-imidazol-1-ylphenyl)-5-hydroxypyridine-4-carboxylic acid
CID 45377527
(1-cyanoazulen-6-yl) trifluoromethanesulfonate
CID 10756684
2-(3,5-difluorophenyl)-5-hydroxypyridine-4-carboxylic acid
CID 132589060
5-cyano-2-(3-hydroxyphenyl)pyridine-4-carboxylic acid
CID 115043513
2-(4-cyano-5-phenylthiophen-2-yl)-5-hydroxypyridine-4-carboxylic acid
CID 45257151
5-(4,5-dimethyl-2-pyridinyl)-2-phenylbenzonitrile
CID 70842748
2-(2,3-dihydro-1H-inden-5-yl)-5-hydroxypyridine-4-carboxylic acid
CID 116864741
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
2-[4-(3-chlorophenyl)-3-cyanophenyl]pyridine-4-carboxylic acid
CID 125493551
2-[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
CID 133094062

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid (CID 143975575) is 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid is N#Cc1cc(-c2cc(C(=O)O)c(O)cn2)ccc1-c1ccc(OCCOC(F)(F)F)cc1.
What is the InChIKey of 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid?
The InChIKey is FEOHPZUXPOKNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5/c23-22(24,25)32-8-7-31-16-4-1-13(2-5-16)17-6-3-14(9-15(17)11-26)19-10-18(21(29)30)20(28)12-27-19/h1-6,9-10,12,28H,7-8H2,(H,29,30).
What are the key properties of 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid?
2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid has a molecular weight of 444.37 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]phenyl]-5-hydroxypyridine-4-carboxylic acid is sourced from PubChem (CID 143975575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).