ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate

C19H20F3N3O3 — CID 10548707

IUPACethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate
SMILESCCOC(=O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1
InChIInChI=1S/C19H20F3N3O3/c1-2-27-17(26)10-3-4-12-28-25-18(16-9-6-11-23-24-16)14-7-5-8-15(13-14)19(20,21)22/h5-9,11,13H,2-4,10,12H2,1H3/b25-18+
InChIKeyCEWPGZCTEFENLQ-XIEYBQDHSA-N
MW395.38 g/mol
LogP4.00
Rot. Bonds9

About ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate

ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate (PubChem CID 10548707) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate
PubChem CID10548707
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Nameethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate
SMILESCCOC(=O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1
InChIInChI=1S/C19H20F3N3O3/c1-2-27-17(26)10-3-4-12-28-25-18(16-9-6-11-23-24-16)14-7-5-8-15(13-14)19(20,21)22/h5-9,11,13H,2-4,10,12H2,1H3/b25-18+
InChIKeyCEWPGZCTEFENLQ-XIEYBQDHSA-N
XLogP4.00
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 23276767
5-[(E)-[pyridin-2-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 18675838
(NE)-N-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 136759484
6-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid
CID 10762387
4-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid
CID 10684529
(E)-N-butoxy-1-phenyl-1-pyridazin-3-ylmethanimine
CID 10753511
ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate
CID 10495395
ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate
CID 57444486
ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate
CID 57201477
ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
CID 10545186
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
(E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine
CID 10712908

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate?
The IUPAC name of ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate (CID 10548707) is ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate.
What is the SMILES notation for ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate?
The canonical SMILES for ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate is CCOC(=O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1.
What is the InChIKey of ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate?
The InChIKey is CEWPGZCTEFENLQ-XIEYBQDHSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-2-27-17(26)10-3-4-12-28-25-18(16-9-6-11-23-24-16)14-7-5-8-15(13-14)19(20,21)22/h5-9,11,13H,2-4,10,12H2,1H3/b25-18+.
What are the key properties of ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate?
ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate has a molecular weight of 395.38 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate is sourced from PubChem (CID 10548707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).