(E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine

C24H35N3O3 — CID 22962970

IUPAC(E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(CCCCCCOc2cc(/C=N/OC)n(C)n2)c(C)c1
InChIInChI=1S/C24H35N3O3/c1-6-7-13-29-22-15-19(2)23(20(3)16-22)12-10-8-9-11-14-30-24-17-21(18-25-28-5)27(4)26-24/h6-7,15-18H,8-14H2,1-5H3/b7-6+,25-18+
InChIKeyFYEKSBUCUHRBAL-MAIARSTMSA-N
MW413.56 g/mol
LogP5.15
Rot. Bonds13

About (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine

(E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine (PubChem CID 22962970) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine
PubChem CID22962970
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(CCCCCCOc2cc(/C=N/OC)n(C)n2)c(C)c1
InChIInChI=1S/C24H35N3O3/c1-6-7-13-29-22-15-19(2)23(20(3)16-22)12-10-8-9-11-14-30-24-17-21(18-25-28-5)27(4)26-24/h6-7,15-18H,8-14H2,1-5H3/b7-6+,25-18+
InChIKeyFYEKSBUCUHRBAL-MAIARSTMSA-N
XLogP5.15
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
CID 22962959
(E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylimidazol-4-yl]-N-methoxymethanimine
CID 22962957
(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
CID 23379380
(E)-1-[5-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]butoxy]-1-methylimidazol-4-yl]-N-methoxyethanimine
CID 22962916
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027
(E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962962
(E)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962989
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(E)-2-[[4-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octyl]phenyl]methoxy]-N-methoxyethanimine
CID 23379545
(E)-1-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379236
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine (CID 22962970) is (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(CCCCCCOc2cc(/C=N/OC)n(C)n2)c(C)c1.
What is the InChIKey of (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine?
The InChIKey is FYEKSBUCUHRBAL-MAIARSTMSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-6-7-13-29-22-15-19(2)23(20(3)16-22)12-10-8-9-11-14-30-24-17-21(18-25-28-5)27(4)26-24/h6-7,15-18H,8-14H2,1-5H3/b7-6+,25-18+.
What are the key properties of (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine?
(E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine has a molecular weight of 413.56 g/mol, XLogP of 5.15, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine is sourced from PubChem (CID 22962970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).