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

C21H26N2O3 — CID 22963017

IUPAC(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCc2ccc(/C(C)=N/OC)cn2)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-6-7-10-25-20-11-15(2)21(16(3)12-20)26-14-19-9-8-18(13-22-19)17(4)23-24-5/h6-9,11-13H,10,14H2,1-5H3/b7-6+,23-17+
InChIKeyURKOLCUYFDVTEY-BVWURVDYSA-N
MW354.45 g/mol
LogP4.60
Rot. Bonds8

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

(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine (PubChem CID 22963017) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine
PubChem CID22963017
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCc2ccc(/C(C)=N/OC)cn2)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-6-7-10-25-20-11-15(2)21(16(3)12-20)26-14-19-9-8-18(13-22-19)17(4)23-24-5/h6-9,11-13H,10,14H2,1-5H3/b7-6+,23-17+
InChIKeyURKOLCUYFDVTEY-BVWURVDYSA-N
XLogP4.60
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.60
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'}

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

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Related Compounds

1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
CID 158938958
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567
1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine
CID 90874821
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-2-yl]-N-methoxyethanimine
CID 22962809
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane
CID 91300690
(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine
CID 22962648
1-[4-[[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]cyclohexyl]methoxy]phenyl]-N-methoxyethanimine
CID 157432472
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine?
The IUPAC name of (E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine (CID 22963017) is (E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine.
What is the SMILES notation for (E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine?
The canonical SMILES for (E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCc2ccc(/C(C)=N/OC)cn2)c(C)c1.
What is the InChIKey of (E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine?
The InChIKey is URKOLCUYFDVTEY-BVWURVDYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-6-7-10-25-20-11-15(2)21(16(3)12-20)26-14-19-9-8-18(13-22-19)17(4)23-24-5/h6-9,11-13H,10,14H2,1-5H3/b7-6+,23-17+.
What are the key properties of (E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine?
(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine has a molecular weight of 354.45 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine is sourced from PubChem (CID 22963017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).