1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine

C24H32N2O3 — CID 158938958

IUPAC1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCc2ccc(C(C)=NOC)cn2)c(C)c1
InChIInChI=1S/C24H32N2O3/c1-6-7-13-28-23-15-18(2)24(19(3)16-23)29-14-9-8-10-22-12-11-21(17-25-22)20(4)26-27-5/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3/b7-6+,26-20?
InChIKeyPDBJEWFGIQELON-WWCXVEORSA-N
MW396.53 g/mol
LogP5.43
Rot. Bonds11

About 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine

1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine (PubChem CID 158938958) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine.

Molecular Properties

Compound Name1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
PubChem CID158938958
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCc2ccc(C(C)=NOC)cn2)c(C)c1
InChIInChI=1S/C24H32N2O3/c1-6-7-13-28-23-15-18(2)24(19(3)16-23)29-14-9-8-10-22-12-11-21(17-25-22)20(4)26-27-5/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3/b7-6+,26-20?
InChIKeyPDBJEWFGIQELON-WWCXVEORSA-N
XLogP5.43
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine with MolForge

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Related Compounds

(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine
CID 22963017
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane
CID 91300690
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine
CID 160806894
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
1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine
CID 90874821

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine?
The IUPAC name of 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine (CID 158938958) is 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine.
What is the SMILES notation for 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine?
The canonical SMILES for 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCc2ccc(C(C)=NOC)cn2)c(C)c1.
What is the InChIKey of 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine?
The InChIKey is PDBJEWFGIQELON-WWCXVEORSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-6-7-13-28-23-15-18(2)24(19(3)16-23)29-14-9-8-10-22-12-11-21(17-25-22)20(4)26-27-5/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3/b7-6+,26-20?.
What are the key properties of 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine?
1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine has a molecular weight of 396.53 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine is sourced from PubChem (CID 158938958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).