(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane

C27H35NO4 — CID 90904834

IUPAC(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCC#CCOc2cccc(/C(C)=N\OC)c2)c(C)c1.CC
InChIInChI=1S/C25H29NO4.C2H6/c1-6-7-13-29-24-16-19(2)25(20(3)17-24)30-15-9-8-14-28-23-12-10-11-22(18-23)21(4)26-27-5;1-2/h6-7,10-12,16-18H,13-15H2,1-5H3;1-2H3/b7-6+,26-21-;
InChIKeyJDSBPIXYWSFCLO-RQNPHCBOSA-N
MW437.58 g/mol
LogP6.12
Rot. Bonds9

About (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane

(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane (PubChem CID 90904834) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane.

Molecular Properties

Compound Name(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane
PubChem CID90904834
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCC#CCOc2cccc(/C(C)=N\OC)c2)c(C)c1.CC
InChIInChI=1S/C25H29NO4.C2H6/c1-6-7-13-29-24-16-19(2)25(20(3)17-24)30-15-9-8-14-28-23-12-10-11-22(18-23)21(4)26-27-5;1-2/h6-7,10-12,16-18H,13-15H2,1-5H3;1-2H3/b7-6+,26-21-;
InChIKeyJDSBPIXYWSFCLO-RQNPHCBOSA-N
XLogP6.12
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane with MolForge

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Related Compounds

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-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine
CID 90751159
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 22962501
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane
CID 90814844
(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane
CID 91532077
1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine
CID 157254150
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
heptakis(1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine);1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine;1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane;ethene
CID 158969329

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane?
The IUPAC name of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane (CID 90904834) is (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane.
What is the SMILES notation for (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane?
The canonical SMILES for (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane is C/C=C/COc1cc(C)c(OCC#CCOc2cccc(/C(C)=N\OC)c2)c(C)c1.CC.
What is the InChIKey of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane?
The InChIKey is JDSBPIXYWSFCLO-RQNPHCBOSA-N. The full InChI is InChI=1S/C25H29NO4.C2H6/c1-6-7-13-29-24-16-19(2)25(20(3)17-24)30-15-9-8-14-28-23-12-10-11-22(18-23)21(4)26-27-5;1-2/h6-7,10-12,16-18H,13-15H2,1-5H3;1-2H3/b7-6+,26-21-;.
What are the key properties of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane?
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane has a molecular weight of 437.58 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane is sourced from PubChem (CID 90904834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).