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

C22H20F3N3O2 — CID 139236215

IUPAC(E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine
SMILESCCCO/N=C/c1ccc(Oc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H20F3N3O2/c1-3-11-29-26-14-16-7-9-19(10-8-16)30-21-20(12-15(2)27-28-21)17-5-4-6-18(13-17)22(23,24)25/h4-10,12-14H,3,11H2,1-2H3/b26-14+
InChIKeyFVEUBLWHFUYEQQ-VULFUBBASA-N
MW415.42 g/mol
LogP6.02
Rot. Bonds7

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

(E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine (PubChem CID 139236215) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is (E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine
PubChem CID139236215
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name(E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine
SMILESCCCO/N=C/c1ccc(Oc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H20F3N3O2/c1-3-11-29-26-14-16-7-9-19(10-8-16)30-21-20(12-15(2)27-28-21)17-5-4-6-18(13-17)22(23,24)25/h4-10,12-14H,3,11H2,1-2H3/b26-14+
InChIKeyFVEUBLWHFUYEQQ-VULFUBBASA-N
XLogP6.02
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine?
The IUPAC name of (E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine (CID 139236215) is (E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine.
What is the SMILES notation for (E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine?
The canonical SMILES for (E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine is CCCO/N=C/c1ccc(Oc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine?
The InChIKey is FVEUBLWHFUYEQQ-VULFUBBASA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-3-11-29-26-14-16-7-9-19(10-8-16)30-21-20(12-15(2)27-28-21)17-5-4-6-18(13-17)22(23,24)25/h4-10,12-14H,3,11H2,1-2H3/b26-14+.
What are the key properties of (E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine?
(E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine has a molecular weight of 415.42 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine is sourced from PubChem (CID 139236215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).