(E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine

C21H18F3N3O2 — CID 139236214

IUPAC(E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine
SMILESCCO/N=C/c1ccc(Oc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-3-28-25-13-15-7-9-18(10-8-15)29-20-19(11-14(2)26-27-20)16-5-4-6-17(12-16)21(22,23)24/h4-13H,3H2,1-2H3/b25-13+
InChIKeyXOWBLZCXADNDCL-DHRITJCHSA-N
MW401.39 g/mol
LogP5.63
Rot. Bonds6

About (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine

(E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine (PubChem CID 139236214) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine
PubChem CID139236214
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine
SMILESCCO/N=C/c1ccc(Oc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-3-28-25-13-15-7-9-18(10-8-15)29-20-19(11-14(2)26-27-20)16-5-4-6-17(12-16)21(22,23)24/h4-13H,3H2,1-2H3/b25-13+
InChIKeyXOWBLZCXADNDCL-DHRITJCHSA-N
XLogP5.63
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
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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Related Compounds

3,4-Bis(4-methoxyphenyl)-6-(2-cyanophenoxy)pyridazine
CID 10112167
3,4-Bis(4-methoxyphenyl)-6-(2,3,5,6-tetrafluorophenoxy)pyridazine
CID 10115219
3,4-Bis(4-methoxyphenyl)-6(2,3,4,5,6-pentafluorophenoxy)pyridazine
CID 10140295
3,4-Bis(4-methoxyphenyl)-6-(3,4-difluorophenoxy)pyridazine
CID 10159092
3,4-Bis(4-methoxyphenyl)-6-(phenoxy)pyridazine
CID 10178057
3,4-Bis(4-methoxyphenyl)-6-(2,6-difluorophenoxy)pyridazine
CID 10223878
3,4-Bis(4-methoxyphenyl)-6-(2,3-difluorophenoxy)pyridazine
CID 10273629
3,4-Bis(4-methoxyphenyl)-6-(3-cyanophenoxy)pyridazine
CID 10294943
3,4-Bis(4-methoxyphenyl)-6-(4-methoxyphenoxy)pyridazine
CID 10295270
3,4-Bis(4-methoxyphenyl)-6-(2,5-difluorophenoxy)pyridazine
CID 10295622
5-(3-Isopropoxy-phenyl)-3-phenyl-pyridazine
CID 10401969
3-(4-Methylphenoxy)-6-phenylpyridazine-4-carbonitrile
CID 6404530

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine?
The IUPAC name of (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine (CID 139236214) is (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine is CCO/N=C/c1ccc(Oc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine?
The InChIKey is XOWBLZCXADNDCL-DHRITJCHSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-3-28-25-13-15-7-9-18(10-8-15)29-20-19(11-14(2)26-27-20)16-5-4-6-17(12-16)21(22,23)24/h4-13H,3H2,1-2H3/b25-13+.
What are the key properties of (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine?
(E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine has a molecular weight of 401.39 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine is sourced from PubChem (CID 139236214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).