(E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine

C23H33N3O3 — CID 22962916

IUPAC(E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(CCCCOc2c(/C(C)=N/OC)ncn2C)c(C)c1
InChIInChI=1S/C23H33N3O3/c1-7-8-12-28-20-14-17(2)21(18(3)15-20)11-9-10-13-29-23-22(19(4)25-27-6)24-16-26(23)5/h7-8,14-16H,9-13H2,1-6H3/b8-7+,25-19+
InChIKeyOYKZWKXJHBQDSU-BDYZXQEXSA-N
MW399.54 g/mol
LogP4.76
Rot. Bonds11

About (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine

(E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine (PubChem CID 22962916) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine
PubChem CID22962916
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(CCCCOc2c(/C(C)=N/OC)ncn2C)c(C)c1
InChIInChI=1S/C23H33N3O3/c1-7-8-12-28-20-14-17(2)21(18(3)15-20)11-9-10-13-29-23-22(19(4)25-27-6)24-16-26(23)5/h7-8,14-16H,9-13H2,1-6H3/b8-7+,25-19+
InChIKeyOYKZWKXJHBQDSU-BDYZXQEXSA-N
XLogP4.76
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine?
The IUPAC name of (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine (CID 22962916) is (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine.
What is the SMILES notation for (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine?
The canonical SMILES for (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(CCCCOc2c(/C(C)=N/OC)ncn2C)c(C)c1.
What is the InChIKey of (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine?
The InChIKey is OYKZWKXJHBQDSU-BDYZXQEXSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-8-12-28-20-14-17(2)21(18(3)15-20)11-9-10-13-29-23-22(19(4)25-27-6)24-16-26(23)5/h7-8,14-16H,9-13H2,1-6H3/b8-7+,25-19+.
What are the key properties of (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine?
(E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine has a molecular weight of 399.54 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine is sourced from PubChem (CID 22962916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).