(Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine

C21H22F3NO4 — CID 22962554

IUPAC(Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OOc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H22F3NO4/c1-5-6-10-27-18-11-14(2)19(15(3)12-18)29-28-17-9-7-8-16(13-17)20(25-26-4)21(22,23)24/h5-9,11-13H,10H2,1-4H3/b6-5+,25-20-
InChIKeySRFPNISJHNDBOP-IGBZMZSKSA-N
MW409.40 g/mol
LogP5.54
Rot. Bonds8

About (Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine

(Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962554) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is (Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

Compound Name(Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine
PubChem CID22962554
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name(Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OOc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H22F3NO4/c1-5-6-10-27-18-11-14(2)19(15(3)12-18)29-28-17-9-7-8-16(13-17)20(25-26-4)21(22,23)24/h5-9,11-13H,10H2,1-4H3/b6-5+,25-20-
InChIKeySRFPNISJHNDBOP-IGBZMZSKSA-N
XLogP5.54
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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

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Related Compounds

7-Phenyl-3,4-dihydro-2H-1,5,6-benzodioxazonine
CID 5789551
5-(4-Fluoro-3-phenoxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole
CID 71445316
5-(4-Fluoro-3-phenoxyphenyl)-3-(4-methylphenyl)-4,5-dihydroisoxazole
CID 139070093
5-(4-Fluoro-3-phenoxyphenyl)-3-phenyl-4,5-dihydroisoxazole
CID 139070320
6-Methoxy-4-chromanone Oxime
CID 85960732
(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine
CID 5466307
1-(4-((3,5-Bis(trifluoromethyl)benzyl)oxy)phenyl)ethanone oxime
CID 5469235
(E)-1-(4,5-dihydro-1,2-oxazol-3-yl)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxymethanimine
CID 76327461
1-(4-fluorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine
CID 122177255
1-(4,5-dihydro-1,2-oxazol-3-yl)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxymethanimine
CID 122177269
(E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18429573
(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 18429653

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The IUPAC name of (Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962554) is (Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine.
What is the SMILES notation for (Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The canonical SMILES for (Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OOc2cccc(/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-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The InChIKey is SRFPNISJHNDBOP-IGBZMZSKSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-5-6-10-27-18-11-14(2)19(15(3)12-18)29-28-17-9-7-8-16(13-17)20(25-26-4)21(22,23)24/h5-9,11-13H,10H2,1-4H3/b6-5+,25-20-.
What are the key properties of (Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine?
(Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 409.40 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).