4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol

C17H20Cl2FN2O4P — CID 143055701

IUPAC4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCOP(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)OC
InChIInChI=1S/C17H20Cl2FN2O4P/c1-9(2)11-7-10(5-6-12(11)23)26-15-13(18)16(20)22-17(14(15)19)21-8-27(24-3)25-4/h5-7,9,23H,8H2,1-4H3,(H,21,22)
InChIKeyPCEPAYBWQVBHEH-UHFFFAOYSA-N
MW437.24 g/mol
LogP6.12
Rot. Bonds8

About 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol

4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol (PubChem CID 143055701) has the molecular formula C17H20Cl2FN2O4P and a molecular weight of 437.24 g/mol. Its IUPAC name is 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol
PubChem CID143055701
Molecular FormulaC17H20Cl2FN2O4P
Molecular Weight437.24 g/mol
Exact Mass436.05
IUPAC Name4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCOP(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)OC
InChIInChI=1S/C17H20Cl2FN2O4P/c1-9(2)11-7-10(5-6-12(11)23)26-15-13(18)16(20)22-17(14(15)19)21-8-27(24-3)25-4/h5-7,9,23H,8H2,1-4H3,(H,21,22)
InChIKeyPCEPAYBWQVBHEH-UHFFFAOYSA-N
XLogP6.12
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.24
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
CID 10342002
3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 20732434
2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid
CID 20732431
4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane
CID 162138539
4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol
CID 20732449
ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
CID 143339841
ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 15940868
2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid
CID 20732379
(2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane
CID 159824897
(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane
CID 159702261
(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane
CID 158514708
3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid
CID 20732447

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The IUPAC name of 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol (CID 143055701) is 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The canonical SMILES for 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol is COP(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)OC.
What is the InChIKey of 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The InChIKey is PCEPAYBWQVBHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2FN2O4P/c1-9(2)11-7-10(5-6-12(11)23)26-15-13(18)16(20)22-17(14(15)19)21-8-27(24-3)25-4/h5-7,9,23H,8H2,1-4H3,(H,21,22).
What are the key properties of 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol?
4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol has a molecular weight of 437.24 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dichloro-2-(dimethoxyphosphanylmethylamino)-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol is sourced from PubChem (CID 143055701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).