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

C22H24F3NO3 — CID 91544857

IUPAC(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OC(c2ccc(/C=N\OC)cc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H24F3NO3/c1-5-6-11-28-19-12-15(2)20(16(3)13-19)29-21(22(23,24)25)18-9-7-17(8-10-18)14-26-27-4/h5-10,12-14,21H,11H2,1-4H3/b6-5+,26-14-
InChIKeyKMGJGMLAXFLDDZ-QRYBLXQYSA-N
MW407.43 g/mol
LogP5.92
Rot. Bonds8

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

(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine (PubChem CID 91544857) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
PubChem CID91544857
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OC(c2ccc(/C=N\OC)cc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H24F3NO3/c1-5-6-11-28-19-12-15(2)20(16(3)13-19)29-21(22(23,24)25)18-9-7-17(8-10-18)14-26-27-4/h5-10,12-14,21H,11H2,1-4H3/b6-5+,26-14-
InChIKeyKMGJGMLAXFLDDZ-QRYBLXQYSA-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'}

Analyze (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine with MolForge

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Related Compounds

(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanylmethyl]phenyl]-N-methoxymethanimine
CID 91560295
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
CID 22963315
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
CID 158831631
(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
CID 90960837
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine
CID 91469277
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane
CID 90985926
(E)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxymethanimine
CID 22962617
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine?
The IUPAC name of (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine (CID 91544857) is (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine.
What is the SMILES notation for (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine?
The canonical SMILES for (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OC(c2ccc(/C=N\OC)cc2)C(F)(F)F)c(C)c1.
What is the InChIKey of (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine?
The InChIKey is KMGJGMLAXFLDDZ-QRYBLXQYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-5-6-11-28-19-12-15(2)20(16(3)13-19)29-21(22(23,24)25)18-9-7-17(8-10-18)14-26-27-4/h5-10,12-14,21H,11H2,1-4H3/b6-5+,26-14-.
What are the key properties of (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine?
(Z)-1-[4-[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 (Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 91544857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).