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

C21H24ClNO3 — CID 158594605

IUPAC2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCC(=NOC)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C21H24ClNO3/c1-5-6-11-25-19-12-15(2)21(16(3)13-19)26-14-20(23-24-4)17-7-9-18(22)10-8-17/h5-10,12-13H,11,14H2,1-4H3/b6-5+,23-20?
InChIKeyCPJLJVLFQDDWDH-GKMJVDIUSA-N
MW373.88 g/mol
LogP5.34
Rot. Bonds8

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

2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine (PubChem CID 158594605) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine.

Molecular Properties

Compound Name2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
PubChem CID158594605
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCC(=NOC)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C21H24ClNO3/c1-5-6-11-25-19-12-15(2)21(16(3)13-19)26-14-20(23-24-4)17-7-9-18(22)10-8-17/h5-10,12-13H,11,14H2,1-4H3/b6-5+,23-20?
InChIKeyCPJLJVLFQDDWDH-GKMJVDIUSA-N
XLogP5.34
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 23379552
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
CID 23379558
(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine
CID 23379485
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane
CID 90814844
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(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-[6-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-3-pyridinyl]-N-methoxypropan-1-imine
CID 59910259
(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-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(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 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine?
The IUPAC name of 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine (CID 158594605) is 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine.
What is the SMILES notation for 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine?
The canonical SMILES for 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCC(=NOC)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine?
The InChIKey is CPJLJVLFQDDWDH-GKMJVDIUSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-5-6-11-25-19-12-15(2)21(16(3)13-19)26-14-20(23-24-4)17-7-9-18(22)10-8-17/h5-10,12-13H,11,14H2,1-4H3/b6-5+,23-20?.
What are the key properties of 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine?
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine has a molecular weight of 373.88 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine is sourced from PubChem (CID 158594605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).