[fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid

C17H8F6NO5P — CID 169170478

IUPAC[fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2ncc(C(F)P(=O)(O)O)cc2c1
InChIInChI=1S/C17H8F6NO5P/c18-10-11(19)13(21)15(14(22)12(10)20)29-17(25)6-1-2-9-7(3-6)4-8(5-24-9)16(23)30(26,27)28/h1-5,16H,(H2,26,27,28)
InChIKeyKLOBBQLPUKTJHN-UHFFFAOYSA-N
MW451.22 g/mol
LogP4.30
Rot. Bonds4

About [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid

[fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid (PubChem CID 169170478) has the molecular formula C17H8F6NO5P and a molecular weight of 451.22 g/mol. Its IUPAC name is [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid
PubChem CID169170478
Molecular FormulaC17H8F6NO5P
Molecular Weight451.22 g/mol
Exact Mass451.00
IUPAC Name[fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2ncc(C(F)P(=O)(O)O)cc2c1
InChIInChI=1S/C17H8F6NO5P/c18-10-11(19)13(21)15(14(22)12(10)20)29-17(25)6-1-2-9-7(3-6)4-8(5-24-9)16(23)30(26,27)28/h1-5,16H,(H2,26,27,28)
InChIKeyKLOBBQLPUKTJHN-UHFFFAOYSA-N
XLogP4.30
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 54.30
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid
CID 168981425
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,5-dicarboxylate
CID 11103094
[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 178108729
[hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid
CID 155190106
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
CID 10553408
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
6-propan-2-ylquinoline-3-carboxylic acid
CID 82113674
CID 172692488
CID 172692488
(4-fluorophenyl) 3-[[1-methyl-4-(methylamino)cyclohexyl]amino]quinoline-6-carboxylate
CID 141344689
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate
CID 143457170
ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate
CID 143135030

Frequently Asked Questions

What is the IUPAC name of [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid?
The IUPAC name of [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid (CID 169170478) is [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid.
What is the SMILES notation for [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid?
The canonical SMILES for [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2ncc(C(F)P(=O)(O)O)cc2c1.
What is the InChIKey of [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid?
The InChIKey is KLOBBQLPUKTJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6NO5P/c18-10-11(19)13(21)15(14(22)12(10)20)29-17(25)6-1-2-9-7(3-6)4-8(5-24-9)16(23)30(26,27)28/h1-5,16H,(H2,26,27,28).
What are the key properties of [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid?
[fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid has a molecular weight of 451.22 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro-[6-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-3-yl]methyl]phosphonic acid is sourced from PubChem (CID 169170478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).