3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one

C20H23ClF3N3O3 — CID 136988045

IUPAC3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one
SMILESCCc1[nH]c(C)c(C)c(=O)c1/C=N/OC(C)C(C)Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H23ClF3N3O3/c1-6-17-15(18(28)10(2)11(3)27-17)9-26-30-13(5)12(4)29-19-16(21)7-14(8-25-19)20(22,23)24/h7-9,12-13H,6H2,1-5H3,(H,27,28)/b26-9+
InChIKeyFJMGPZWQEHLTFQ-JQAMDZJQSA-N
MW445.87 g/mol
LogP4.83
Rot. Bonds7

About 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one

3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one (PubChem CID 136988045) has the molecular formula C20H23ClF3N3O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one
PubChem CID136988045
Molecular FormulaC20H23ClF3N3O3
Molecular Weight445.87 g/mol
Exact Mass445.14
IUPAC Name3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one
SMILESCCc1[nH]c(C)c(C)c(=O)c1/C=N/OC(C)C(C)Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H23ClF3N3O3/c1-6-17-15(18(28)10(2)11(3)27-17)9-26-30-13(5)12(4)29-19-16(21)7-14(8-25-19)20(22,23)24/h7-9,12-13H,6H2,1-5H3,(H,27,28)/b26-9+
InChIKeyFJMGPZWQEHLTFQ-JQAMDZJQSA-N
XLogP4.83
TPSA76.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one (CID 136988045) is 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one is CCc1[nH]c(C)c(C)c(=O)c1/C=N/OC(C)C(C)Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one?
The InChIKey is FJMGPZWQEHLTFQ-JQAMDZJQSA-N. The full InChI is InChI=1S/C20H23ClF3N3O3/c1-6-17-15(18(28)10(2)11(3)27-17)9-26-30-13(5)12(4)29-19-16(21)7-14(8-25-19)20(22,23)24/h7-9,12-13H,6H2,1-5H3,(H,27,28)/b26-9+.
What are the key properties of 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one?
3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one has a molecular weight of 445.87 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yloxyiminomethyl]-2-ethyl-5,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 136988045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).