ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate

C20H22F2N4O6 — CID 3774747

IUPACethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
SMILESCCOC(=O)CON=C(C(=O)N1CCOC(COc2cc(F)ccc2F)C1)c1ccn[nH]1
InChIInChI=1S/C20H22F2N4O6/c1-2-29-18(27)12-32-25-19(16-5-6-23-24-16)20(28)26-7-8-30-14(10-26)11-31-17-9-13(21)3-4-15(17)22/h3-6,9,14H,2,7-8,10-12H2,1H3,(H,23,24)
InChIKeyQHIKZUKOCGTEPE-UHFFFAOYSA-N
MW452.41 g/mol
LogP1.28
Rot. Bonds9

About ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate

ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate (PubChem CID 3774747) has the molecular formula C20H22F2N4O6 and a molecular weight of 452.41 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
PubChem CID3774747
Molecular FormulaC20H22F2N4O6
Molecular Weight452.41 g/mol
Exact Mass452.15
IUPAC Nameethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
SMILESCCOC(=O)CON=C(C(=O)N1CCOC(COc2cc(F)ccc2F)C1)c1ccn[nH]1
InChIInChI=1S/C20H22F2N4O6/c1-2-29-18(27)12-32-25-19(16-5-6-23-24-16)20(28)26-7-8-30-14(10-26)11-31-17-9-13(21)3-4-15(17)22/h3-6,9,14H,2,7-8,10-12H2,1H3,(H,23,24)
InChIKeyQHIKZUKOCGTEPE-UHFFFAOYSA-N
XLogP1.28
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
The IUPAC name of ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate (CID 3774747) is ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
The canonical SMILES for ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate is CCOC(=O)CON=C(C(=O)N1CCOC(COc2cc(F)ccc2F)C1)c1ccn[nH]1.
What is the InChIKey of ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
The InChIKey is QHIKZUKOCGTEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O6/c1-2-29-18(27)12-32-25-19(16-5-6-23-24-16)20(28)26-7-8-30-14(10-26)11-31-17-9-13(21)3-4-15(17)22/h3-6,9,14H,2,7-8,10-12H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate has a molecular weight of 452.41 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate is sourced from PubChem (CID 3774747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).