[7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid

C17H9F5NO5P — CID 168981425

IUPAC[7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2ccc(CP(=O)(O)O)nc2c1
InChIInChI=1S/C17H9F5NO5P/c18-11-12(19)14(21)16(15(22)13(11)20)28-17(24)8-2-1-7-3-4-9(6-29(25,26)27)23-10(7)5-8/h1-5H,6H2,(H2,25,26,27)
InChIKeyIJRVZALOJGFYJQ-UHFFFAOYSA-N
MW433.23 g/mol
LogP3.83
Rot. Bonds4

About [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid

[7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid (PubChem CID 168981425) has the molecular formula C17H9F5NO5P and a molecular weight of 433.23 g/mol. Its IUPAC name is [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid
PubChem CID168981425
Molecular FormulaC17H9F5NO5P
Molecular Weight433.23 g/mol
Exact Mass433.01
IUPAC Name[7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2ccc(CP(=O)(O)O)nc2c1
InChIInChI=1S/C17H9F5NO5P/c18-11-12(19)14(21)16(15(22)13(11)20)28-17(24)8-2-1-7-3-4-9(6-29(25,26)27)23-10(7)5-8/h1-5H,6H2,(H2,25,26,27)
InChIKeyIJRVZALOJGFYJQ-UHFFFAOYSA-N
XLogP3.83
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid?
The IUPAC name of [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid (CID 168981425) is [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid.
What is the SMILES notation for [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid?
The canonical SMILES for [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2ccc(CP(=O)(O)O)nc2c1.
What is the InChIKey of [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid?
The InChIKey is IJRVZALOJGFYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5NO5P/c18-11-12(19)14(21)16(15(22)13(11)20)28-17(24)8-2-1-7-3-4-9(6-29(25,26)27)23-10(7)5-8/h1-5H,6H2,(H2,25,26,27).
What are the key properties of [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid?
[7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid has a molecular weight of 433.23 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,3,4,5,6-pentafluorophenoxy)carbonylquinolin-2-yl]methylphosphonic acid is sourced from PubChem (CID 168981425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).