(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine

C25H33NO4 — CID 23379277

IUPAC(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCOc2cccc(/C=N/OC)c2)c(C)c1
InChIInChI=1S/C25H33NO4/c1-5-6-13-29-24-16-20(2)25(21(3)17-24)30-15-9-7-8-14-28-23-12-10-11-22(18-23)19-26-27-4/h5-6,10-12,16-19H,7-9,13-15H2,1-4H3/b6-5+,26-19+
InChIKeyQGNIFVCZLSZRNV-NRAYQPLOSA-N
MW411.54 g/mol
LogP5.87
Rot. Bonds13

About (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine

(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine (PubChem CID 23379277) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
PubChem CID23379277
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCOc2cccc(/C=N/OC)c2)c(C)c1
InChIInChI=1S/C25H33NO4/c1-5-6-13-29-24-16-20(2)25(21(3)17-24)30-15-9-7-8-14-28-23-12-10-11-22(18-23)19-26-27-4/h5-6,10-12,16-19H,7-9,13-15H2,1-4H3/b6-5+,26-19+
InChIKeyQGNIFVCZLSZRNV-NRAYQPLOSA-N
XLogP5.87
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.87
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'}

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Related Compounds

(E)-3-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxypropan-1-imine
CID 22963143
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
(E)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962989
(E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962962
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane
CID 90985926
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine
CID 59905196
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
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304
(E)-1-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379236
(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine (CID 23379277) is (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OCCCCCOc2cccc(/C=N/OC)c2)c(C)c1.
What is the InChIKey of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine?
The InChIKey is QGNIFVCZLSZRNV-NRAYQPLOSA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-6-13-29-24-16-20(2)25(21(3)17-24)30-15-9-7-8-14-28-23-12-10-11-22(18-23)19-26-27-4/h5-6,10-12,16-19H,7-9,13-15H2,1-4H3/b6-5+,26-19+.
What are the key properties of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine?
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine has a molecular weight of 411.54 g/mol, XLogP of 5.87, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 23379277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).