ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate

C21H21F3N2O6 — CID 88703378

IUPACethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate
SMILESCCOC(=O)C/C(C)=N\OC(=O)C(C)Oc1ccccc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F3N2O6/c1-4-29-19(27)11-13(2)26-32-20(28)14(3)30-16-7-5-6-8-17(16)31-18-10-9-15(12-25-18)21(22,23)24/h5-10,12,14H,4,11H2,1-3H3/b26-13-
InChIKeyDMVSHDJPQICXFV-ZMFRSBBQSA-N
MW454.40 g/mol
LogP4.53
Rot. Bonds9

About ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate

ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate (PubChem CID 88703378) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate
PubChem CID88703378
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Nameethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate
SMILESCCOC(=O)C/C(C)=N\OC(=O)C(C)Oc1ccccc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F3N2O6/c1-4-29-19(27)11-13(2)26-32-20(28)14(3)30-16-7-5-6-8-17(16)31-18-10-9-15(12-25-18)21(22,23)24/h5-10,12,14H,4,11H2,1-3H3/b26-13-
InChIKeyDMVSHDJPQICXFV-ZMFRSBBQSA-N
XLogP4.53
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate?
The IUPAC name of ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate (CID 88703378) is ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate.
What is the SMILES notation for ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate?
The canonical SMILES for ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate is CCOC(=O)C/C(C)=N\OC(=O)C(C)Oc1ccccc1Oc1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate?
The InChIKey is DMVSHDJPQICXFV-ZMFRSBBQSA-N. The full InChI is InChI=1S/C21H21F3N2O6/c1-4-29-19(27)11-13(2)26-32-20(28)14(3)30-16-7-5-6-8-17(16)31-18-10-9-15(12-25-18)21(22,23)24/h5-10,12,14H,4,11H2,1-3H3/b26-13-.
What are the key properties of ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate?
ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate has a molecular weight of 454.40 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyloxyimino]butanoate is sourced from PubChem (CID 88703378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).