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

C22H27NO2 — CID 157254150

IUPAC1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(Cc2cccc(C(C)=NOC)c2)c(C)c1
InChIInChI=1S/C22H27NO2/c1-6-7-11-25-21-12-16(2)22(17(3)13-21)15-19-9-8-10-20(14-19)18(4)23-24-5/h6-10,12-14H,11,15H2,1-5H3/b7-6+,23-18?
InChIKeyODLDHHVNAAMTLI-WMNZOENISA-N
MW337.46 g/mol
LogP5.22
Rot. Bonds7

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

1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine (PubChem CID 157254150) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine.

Molecular Properties

Compound Name1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine
PubChem CID157254150
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(Cc2cccc(C(C)=NOC)c2)c(C)c1
InChIInChI=1S/C22H27NO2/c1-6-7-11-25-21-12-16(2)22(17(3)13-21)15-19-9-8-10-20(14-19)18(4)23-24-5/h6-10,12-14H,11,15H2,1-5H3/b7-6+,23-18?
InChIKeyODLDHHVNAAMTLI-WMNZOENISA-N
XLogP5.22
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine
CID 90751159
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
tris(1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]phenyl]-N-methoxyethanimine);ethane
CID 161032931
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane
CID 90904834
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 22962501
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
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
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine
CID 59905158
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 59905189

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine?
The IUPAC name of 1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine (CID 157254150) is 1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine.
What is the SMILES notation for 1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine?
The canonical SMILES for 1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(Cc2cccc(C(C)=NOC)c2)c(C)c1.
What is the InChIKey of 1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine?
The InChIKey is ODLDHHVNAAMTLI-WMNZOENISA-N. The full InChI is InChI=1S/C22H27NO2/c1-6-7-11-25-21-12-16(2)22(17(3)13-21)15-19-9-8-10-20(14-19)18(4)23-24-5/h6-10,12-14H,11,15H2,1-5H3/b7-6+,23-18?.
What are the key properties of 1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine?
1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine has a molecular weight of 337.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine is sourced from PubChem (CID 157254150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).