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

C50H67F3N2O6 — CID 91569620

IUPAC(E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(Cc2cccc(/C=N\OC)c2)c(C)c1.C/C=C/COc1cc(C)c(OC(C)CCOc2cccc(/C(=N\OC)C(F)(F)F)c2)c(C)c1.CC.CC
InChIInChI=1S/C25H30F3NO4.C21H25NO2.2C2H6/c1-6-7-12-31-22-14-17(2)23(18(3)15-22)33-19(4)11-13-32-21-10-8-9-20(16-21)24(29-30-5)25(26,27)28;1-5-6-10-24-20-11-16(2)21(17(3)12-20)14-18-8-7-9-19(13-18)15-22-23-4;2*1-2/h6-10,14-16,19H,11-13H2,1-5H3;5-9,11-13,15H,10,14H2,1-4H3;2*1-2H3/b7-6+,29-24+;6-5+,22-15-;;
InChIKeyZBLZJSAOQKEURG-QUKOJIQVSA-N
MW849.09 g/mol
LogP13.29
Rot. Bonds18

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

(E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane (PubChem CID 91569620) has the molecular formula C50H67F3N2O6 and a molecular weight of 849.09 g/mol. Its IUPAC name is (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane.

Molecular Properties

Compound Name(E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane
PubChem CID91569620
Molecular FormulaC50H67F3N2O6
Molecular Weight849.09 g/mol
Exact Mass848.50
IUPAC Name(E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(Cc2cccc(/C=N\OC)c2)c(C)c1.C/C=C/COc1cc(C)c(OC(C)CCOc2cccc(/C(=N\OC)C(F)(F)F)c2)c(C)c1.CC.CC
InChIInChI=1S/C25H30F3NO4.C21H25NO2.2C2H6/c1-6-7-12-31-22-14-17(2)23(18(3)15-22)33-19(4)11-13-32-21-10-8-9-20(16-21)24(29-30-5)25(26,27)28;1-5-6-10-24-20-11-16(2)21(17(3)12-20)14-18-8-7-9-19(13-18)15-22-23-4;2*1-2/h6-10,14-16,19H,11-13H2,1-5H3;5-9,11-13,15H,10,14H2,1-4H3;2*1-2H3/b7-6+,29-24+;6-5+,22-15-;;
InChIKeyZBLZJSAOQKEURG-QUKOJIQVSA-N
XLogP13.29
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.09
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane with MolForge

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Related Compounds

(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
CID 91053148
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 91200593
1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159806082
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane
CID 90985926
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
heptakis(1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine);1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine;1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane;ethene
CID 158969329
1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine
CID 157254150
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379320
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-2-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379308
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159411263
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
CID 91409659
(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
CID 91544857

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane?
The IUPAC name of (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane (CID 91569620) is (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane.
What is the SMILES notation for (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane?
The canonical SMILES for (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane is C/C=C/COc1cc(C)c(Cc2cccc(/C=N\OC)c2)c(C)c1.C/C=C/COc1cc(C)c(OC(C)CCOc2cccc(/C(=N\OC)C(F)(F)F)c2)c(C)c1.CC.CC.
What is the InChIKey of (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane?
The InChIKey is ZBLZJSAOQKEURG-QUKOJIQVSA-N. The full InChI is InChI=1S/C25H30F3NO4.C21H25NO2.2C2H6/c1-6-7-12-31-22-14-17(2)23(18(3)15-22)33-19(4)11-13-32-21-10-8-9-20(16-21)24(29-30-5)25(26,27)28;1-5-6-10-24-20-11-16(2)21(17(3)12-20)14-18-8-7-9-19(13-18)15-22-23-4;2*1-2/h6-10,14-16,19H,11-13H2,1-5H3;5-9,11-13,15H,10,14H2,1-4H3;2*1-2H3/b7-6+,29-24+;6-5+,22-15-;;.
What are the key properties of (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane?
(E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane has a molecular weight of 849.09 g/mol, XLogP of 13.29, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane is sourced from PubChem (CID 91569620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).