(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine

C22H24F3NO3 — CID 22962539

IUPAC(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C22H24F3NO3/c1-5-6-10-28-19-11-15(2)20(16(3)12-19)29-14-17-8-7-9-18(13-17)21(26-27-4)22(23,24)25/h5-9,11-13H,10,14H2,1-4H3/b6-5+,26-21-
InChIKeyRJGLPZLQTUYLJX-NELZKHKHSA-N
MW407.43 g/mol
LogP5.75
Rot. Bonds8

About (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine

(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962539) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

Compound Name(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
PubChem CID22962539
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C22H24F3NO3/c1-5-6-10-28-19-11-15(2)20(16(3)12-19)29-14-17-8-7-9-18(13-17)21(26-27-4)22(23,24)25/h5-9,11-13H,10,14H2,1-4H3/b6-5+,26-21-
InChIKeyRJGLPZLQTUYLJX-NELZKHKHSA-N
XLogP5.75
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine with MolForge

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Related Compounds

(5R)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561710
2-(4-fluorophenoxy)-1-(4-methoxyphenyl)-1-ethanone O-methyloxime
CID 5523604
(5S)-3-chloro-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344229
(5R)-3-chloro-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344341
(5R)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155732797
(4-Isobutoxyphenyl)(phenyl)methanone oxime
CID 5717805
(NE)-N-[(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enylidene]hydroxylamine
CID 44411018
(5S)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561711
(NZ)-N-[1-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]ethylidene]hydroxylamine
CID 44275388
(E)-2-[4-(3,5-dimethylphenoxy)phenoxy]-N-ethoxyethanimine
CID 76312537
(E)-N-ethoxy-2-[4-[3-(trifluoromethyl)phenoxy]phenoxy]ethanimine
CID 76316020
(E)-N-ethoxy-2-[4-[2-(trifluoromethyl)phenoxy]phenoxy]ethanimine
CID 76316042

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The IUPAC name of (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962539) is (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.
What is the SMILES notation for (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The canonical SMILES for (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1.
What is the InChIKey of (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The InChIKey is RJGLPZLQTUYLJX-NELZKHKHSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-5-6-10-28-19-11-15(2)20(16(3)12-19)29-14-17-8-7-9-18(13-17)21(26-27-4)22(23,24)25/h5-9,11-13H,10,14H2,1-4H3/b6-5+,26-21-.
What are the key properties of (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 407.43 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).