2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid

C17H19Cl2FNO4P — CID 70972378

IUPAC2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(CCP(C)(=O)O)c2Cl)ccc1O
InChIInChI=1S/C17H19Cl2FNO4P/c1-9(2)11-8-10(4-5-13(11)22)25-16-14(18)12(6-7-26(3,23)24)21-17(20)15(16)19/h4-5,8-9,22H,6-7H2,1-3H3,(H,23,24)
InChIKeyJUOYMMYAHCMAMM-UHFFFAOYSA-N
MW422.22 g/mol
LogP5.59
Rot. Bonds6

About 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid

2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid (PubChem CID 70972378) has the molecular formula C17H19Cl2FNO4P and a molecular weight of 422.22 g/mol. Its IUPAC name is 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid
PubChem CID70972378
Molecular FormulaC17H19Cl2FNO4P
Molecular Weight422.22 g/mol
Exact Mass421.04
IUPAC Name2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(CCP(C)(=O)O)c2Cl)ccc1O
InChIInChI=1S/C17H19Cl2FNO4P/c1-9(2)11-8-10(4-5-13(11)22)25-16-14(18)12(6-7-26(3,23)24)21-17(20)15(16)19/h4-5,8-9,22H,6-7H2,1-3H3,(H,23,24)
InChIKeyJUOYMMYAHCMAMM-UHFFFAOYSA-N
XLogP5.59
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.22
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid?
The IUPAC name of 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid (CID 70972378) is 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid.
What is the SMILES notation for 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid?
The canonical SMILES for 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid is CC(C)c1cc(Oc2c(Cl)c(F)nc(CCP(C)(=O)O)c2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid?
The InChIKey is JUOYMMYAHCMAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2FNO4P/c1-9(2)11-8-10(4-5-13(11)22)25-16-14(18)12(6-7-26(3,23)24)21-17(20)15(16)19/h4-5,8-9,22H,6-7H2,1-3H3,(H,23,24).
What are the key properties of 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid?
2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid has a molecular weight of 422.22 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid is sourced from PubChem (CID 70972378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).