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

C23H33N3O3 — CID 22962959

IUPAC(E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(CCCCCOc2cc(/C=N/OC)nn2C)c(C)c1
InChIInChI=1S/C23H33N3O3/c1-6-7-12-28-21-14-18(2)22(19(3)15-21)11-9-8-10-13-29-23-16-20(17-24-27-5)25-26(23)4/h6-7,14-17H,8-13H2,1-5H3/b7-6+,24-17+
InChIKeyMDMFSTXHHDFAPK-ARGNBYNPSA-N
MW399.54 g/mol
LogP4.76
Rot. Bonds12

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

(E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine (PubChem CID 22962959) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
PubChem CID22962959
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(CCCCCOc2cc(/C=N/OC)nn2C)c(C)c1
InChIInChI=1S/C23H33N3O3/c1-6-7-12-28-21-14-18(2)22(19(3)15-21)11-9-8-10-13-29-23-16-20(17-24-27-5)25-26(23)4/h6-7,14-17H,8-13H2,1-5H3/b7-6+,24-17+
InChIKeyMDMFSTXHHDFAPK-ARGNBYNPSA-N
XLogP4.76
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.76
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
CID 23379380
(E)-1-[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]hexoxy]-1-methylpyrazol-5-yl]-N-methoxymethanimine
CID 22962970
(E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylimidazol-4-yl]-N-methoxymethanimine
CID 22962957
(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-[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-[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
2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
CID 160958113
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine (CID 22962959) is (E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(CCCCCOc2cc(/C=N/OC)nn2C)c(C)c1.
What is the InChIKey of (E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine?
The InChIKey is MDMFSTXHHDFAPK-ARGNBYNPSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-6-7-12-28-21-14-18(2)22(19(3)15-21)11-9-8-10-13-29-23-16-20(17-24-27-5)25-26(23)4/h6-7,14-17H,8-13H2,1-5H3/b7-6+,24-17+.
What are the key properties of (E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine?
(E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine has a molecular weight of 399.54 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]pentoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine is sourced from PubChem (CID 22962959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).