[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate

C20H18F3N2O6P — CID 155170377

IUPAC[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ccccc1Oc1ccc(C(F)(F)F)cc1Nc1ccn(COP(=O)(O)O)c(=O)c1
InChIInChI=1S/C20H18F3N2O6P/c1-13-4-2-3-5-17(13)31-18-7-6-14(20(21,22)23)10-16(18)24-15-8-9-25(19(26)11-15)12-30-32(27,28)29/h2-11,24H,12H2,1H3,(H2,27,28,29)
InChIKeyIKTUCRXEZSDUIC-UHFFFAOYSA-N
MW470.34 g/mol
LogP4.78
Rot. Bonds7

About [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate

[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate (PubChem CID 155170377) has the molecular formula C20H18F3N2O6P and a molecular weight of 470.34 g/mol. Its IUPAC name is [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
PubChem CID155170377
Molecular FormulaC20H18F3N2O6P
Molecular Weight470.34 g/mol
Exact Mass470.09
IUPAC Name[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ccccc1Oc1ccc(C(F)(F)F)cc1Nc1ccn(COP(=O)(O)O)c(=O)c1
InChIInChI=1S/C20H18F3N2O6P/c1-13-4-2-3-5-17(13)31-18-7-6-14(20(21,22)23)10-16(18)24-15-8-9-25(19(26)11-15)12-30-32(27,28)29/h2-11,24H,12H2,1H3,(H2,27,28,29)
InChIKeyIKTUCRXEZSDUIC-UHFFFAOYSA-N
XLogP4.78
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate (CID 155170377) is [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate is Cc1ccccc1Oc1ccc(C(F)(F)F)cc1Nc1ccn(COP(=O)(O)O)c(=O)c1.
What is the InChIKey of [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is IKTUCRXEZSDUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N2O6P/c1-13-4-2-3-5-17(13)31-18-7-6-14(20(21,22)23)10-16(18)24-15-8-9-25(19(26)11-15)12-30-32(27,28)29/h2-11,24H,12H2,1H3,(H2,27,28,29).
What are the key properties of [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?
[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 470.34 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 155170377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).