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

C21H25NO4 — CID 90751159

IUPAC1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OOc2cccc(C(C)=NOC)c2)c(C)c1
InChIInChI=1S/C21H25NO4/c1-6-7-11-24-20-12-15(2)21(16(3)13-20)26-25-19-10-8-9-18(14-19)17(4)22-23-5/h6-10,12-14H,11H2,1-5H3/b7-6+,22-17?
InChIKeyDAZDZSLCDRKJPM-RHIKZFMCSA-N
MW355.43 g/mol
LogP5.00
Rot. Bonds8

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

1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine (PubChem CID 90751159) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine.

Molecular Properties

Compound Name1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine
PubChem CID90751159
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OOc2cccc(C(C)=NOC)c2)c(C)c1
InChIInChI=1S/C21H25NO4/c1-6-7-11-24-20-12-15(2)21(16(3)13-20)26-25-19-10-8-9-18(14-19)17(4)22-23-5/h6-10,12-14H,11H2,1-5H3/b7-6+,22-17?
InChIKeyDAZDZSLCDRKJPM-RHIKZFMCSA-N
XLogP5.00
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine?
The IUPAC name of 1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine (CID 90751159) is 1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine.
What is the SMILES notation for 1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine?
The canonical SMILES for 1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OOc2cccc(C(C)=NOC)c2)c(C)c1.
What is the InChIKey of 1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine?
The InChIKey is DAZDZSLCDRKJPM-RHIKZFMCSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-7-11-24-20-12-15(2)21(16(3)13-20)26-25-19-10-8-9-18(14-19)17(4)22-23-5/h6-10,12-14H,11H2,1-5H3/b7-6+,22-17?.
What are the key properties of 1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine?
1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine has a molecular weight of 355.43 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine is sourced from PubChem (CID 90751159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).