(E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine

C22H30N2O5 — CID 22962514

IUPAC(E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCOc2cc(/C(C)=N/OC)on2)c(C)c1
InChIInChI=1S/C22H30N2O5/c1-6-7-10-26-19-13-16(2)22(17(3)14-19)28-12-9-8-11-27-21-15-20(29-24-21)18(4)23-25-5/h6-7,13-15H,8-12H2,1-5H3/b7-6+,23-18+
InChIKeyYQZSGJICJZPYLS-BPCMSFOVSA-N
MW402.49 g/mol
LogP4.85
Rot. Bonds12

About (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine

(E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine (PubChem CID 22962514) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine
PubChem CID22962514
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name(E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCOc2cc(/C(C)=N/OC)on2)c(C)c1
InChIInChI=1S/C22H30N2O5/c1-6-7-10-26-19-13-16(2)22(17(3)14-19)28-12-9-8-11-27-21-15-20(29-24-21)18(4)23-25-5/h6-7,13-15H,8-12H2,1-5H3/b7-6+,23-18+
InChIKeyYQZSGJICJZPYLS-BPCMSFOVSA-N
XLogP4.85
TPSA75.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine;1-[3-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine;1-[3-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine;1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine;1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-1,2-oxazol-5-yl]-N-methoxymethanimine;1-[3-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine;1-[3-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-1,2-oxazol-5-yl]-N-methoxymethanimine;1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine;1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine;ethane
CID 158050425
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(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
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567
(E)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]pyridazin-3-yl]-N-methoxyethanimine
CID 22963002
1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine
CID 160806894
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine
CID 160976770
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
CID 158938958

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine?
The IUPAC name of (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine (CID 22962514) is (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine.
What is the SMILES notation for (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine?
The canonical SMILES for (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCOc2cc(/C(C)=N/OC)on2)c(C)c1.
What is the InChIKey of (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine?
The InChIKey is YQZSGJICJZPYLS-BPCMSFOVSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-6-7-10-26-19-13-16(2)22(17(3)14-19)28-12-9-8-11-27-21-15-20(29-24-21)18(4)23-25-5/h6-7,13-15H,8-12H2,1-5H3/b7-6+,23-18+.
What are the key properties of (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine?
(E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine has a molecular weight of 402.49 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine is sourced from PubChem (CID 22962514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).