methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate

C13H6F5NO3 — CID 133091425

IUPACmethyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(O)cncc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6F5NO3/c1-22-13(21)6-4(2-19-3-5(6)20)7-8(14)10(16)12(18)11(17)9(7)15/h2-3,20H,1H3
InChIKeyKORMPCNJYWCLOE-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.94
Rot. Bonds2

About methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate

methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate (PubChem CID 133091425) has the molecular formula C13H6F5NO3 and a molecular weight of 319.19 g/mol. Its IUPAC name is methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate
PubChem CID133091425
Molecular FormulaC13H6F5NO3
Molecular Weight319.19 g/mol
Exact Mass319.03
IUPAC Namemethyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(O)cncc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6F5NO3/c1-22-13(21)6-4(2-19-3-5(6)20)7-8(14)10(16)12(18)11(17)9(7)15/h2-3,20H,1H3
InChIKeyKORMPCNJYWCLOE-UHFFFAOYSA-N
XLogP2.94
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-5-(2,3,5-trichlorophenyl)pyridine-4-carboxylate
CID 133092676
methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
CID 134634790
methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate
CID 46317647
methyl 5-hydroxy-4-methylpyridine-3-carboxylate
CID 130115769
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
methyl 6-amino-2-fluoro-3-hydroxybenzoate
CID 84769545
methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate
CID 133091429
methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109765
methyl 6-fluoro-3-hydroxy-2-methylbenzoate
CID 131370787
methyl 2-amino-5-bromo-4-fluoropyridine-3-carboxylate
CID 130140440
methyl 4-fluoro-2-hydroxy-6-iodobenzoate
CID 131271733
ethyl 3-hydroxy-5-methylpyridine-4-carboxylate
CID 131216125

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate (CID 133091425) is methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate is COC(=O)c1c(O)cncc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate?
The InChIKey is KORMPCNJYWCLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO3/c1-22-13(21)6-4(2-19-3-5(6)20)7-8(14)10(16)12(18)11(17)9(7)15/h2-3,20H,1H3.
What are the key properties of methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate?
methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate has a molecular weight of 319.19 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-(2,3,4,5,6-pentafluorophenyl)pyridine-4-carboxylate is sourced from PubChem (CID 133091425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).