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

C20H27N3O4 — CID 23379380

IUPAC(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCCOc2cc(/C=N/OC)nn2C)c(C)c1
InChIInChI=1S/C20H27N3O4/c1-6-7-8-25-18-11-15(2)20(16(3)12-18)27-10-9-26-19-13-17(14-21-24-5)22-23(19)4/h6-7,11-14H,8-10H2,1-5H3/b7-6+,21-14+
InChIKeyRQEJHWRTJOTCJM-VZUGOBIKSA-N
MW373.45 g/mol
LogP3.43
Rot. Bonds10

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

(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine (PubChem CID 23379380) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
PubChem CID23379380
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCCOc2cc(/C=N/OC)nn2C)c(C)c1
InChIInChI=1S/C20H27N3O4/c1-6-7-8-25-18-11-15(2)20(16(3)12-18)27-10-9-26-19-13-17(14-21-24-5)22-23(19)4/h6-7,11-14H,8-10H2,1-5H3/b7-6+,21-14+
InChIKeyRQEJHWRTJOTCJM-VZUGOBIKSA-N
XLogP3.43
TPSA67.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.43
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

(E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
CID 22962959
(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)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
(E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine
CID 22962970
(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
(Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane
CID 91507218
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
CID 161425468
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine
CID 158394086

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine (CID 23379380) is (E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OCCOc2cc(/C=N/OC)nn2C)c(C)c1.
What is the InChIKey of (E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine?
The InChIKey is RQEJHWRTJOTCJM-VZUGOBIKSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-7-8-25-18-11-15(2)20(16(3)12-18)27-10-9-26-19-13-17(14-21-24-5)22-23(19)4/h6-7,11-14H,8-10H2,1-5H3/b7-6+,21-14+.
What are the key properties of (E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine?
(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine has a molecular weight of 373.45 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine is sourced from PubChem (CID 23379380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).