(E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine

C22H24F3NO3 — CID 22962453

IUPAC(E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OC(c2cccc(/C=N/OC)c2)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H24F3NO3/c1-5-6-10-28-19-11-15(2)20(16(3)12-19)29-21(22(23,24)25)18-9-7-8-17(13-18)14-26-27-4/h5-9,11-14,21H,10H2,1-4H3/b6-5+,26-14+
InChIKeyJBWITOFXCCEPCI-PEWXDCFPSA-N
MW407.43 g/mol
LogP5.92
Rot. Bonds8

About (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine

(E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine (PubChem CID 22962453) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
PubChem CID22962453
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name(E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OC(c2cccc(/C=N/OC)c2)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H24F3NO3/c1-5-6-10-28-19-11-15(2)20(16(3)12-19)29-21(22(23,24)25)18-9-7-8-17(13-18)14-26-27-4/h5-9,11-14,21H,10H2,1-4H3/b6-5+,26-14+
InChIKeyJBWITOFXCCEPCI-PEWXDCFPSA-N
XLogP5.92
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 ≤ 55.92
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'}

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Related Compounds

2-(4-Methoxyphenoxy)benzenecarbaldehyde oxime
CID 9581590
2-(3,5-Dimethylphenoxy)benzenecarbaldehyde oxime
CID 5706809
2-[(2-Fluorobenzyl)oxy]benzaldehyde oxime
CID 6898163
(E)-N-ethoxy-3-[4-[(3-methylphenyl)methyl]phenoxy]propan-1-imine
CID 14562484
(E)-3-[4-[(3-methylphenyl)methyl]phenoxy]-N-propan-2-yloxypropan-1-imine
CID 14562485
(E)-2-methyl-N-[2-[4-(3-methylphenoxy)phenoxy]ethoxy]propan-1-imine
CID 14562487
3-(4-(M-Tolyloxy)phenoxy)propanal O-ethyl oxime
CID 14577797
3-(4-(M-Tolyloxy)phenoxy)propanal O-isopropyl oxime
CID 14577798
(5R)-3-bromo-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155732797
(NE)-N-[(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enylidene]hydroxylamine
CID 44411018
1-(2,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methylideneamino]methanimine
CID 292788
(E)-N-ethoxy-2-[4-(3-ethylphenoxy)phenoxy]ethanimine
CID 76308836

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine (CID 22962453) is (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OC(c2cccc(/C=N/OC)c2)C(F)(F)F)c(C)c1.
What is the InChIKey of (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine?
The InChIKey is JBWITOFXCCEPCI-PEWXDCFPSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-5-6-10-28-19-11-15(2)20(16(3)12-19)29-21(22(23,24)25)18-9-7-8-17(13-18)14-26-27-4/h5-9,11-14,21H,10H2,1-4H3/b6-5+,26-14+.
What are the key properties of (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine?
(E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine has a molecular weight of 407.43 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 22962453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).