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

C28H37NO4 — CID 90814844

IUPAC(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane
SMILESC/C=C/COc1cc(C)c(OCC#CCOc2ccc(/C(CC)=N\OC)cc2)c(C)c1.CC
InChIInChI=1S/C26H31NO4.C2H6/c1-6-8-15-30-24-18-20(3)26(21(4)19-24)31-17-10-9-16-29-23-13-11-22(12-14-23)25(7-2)27-28-5;1-2/h6,8,11-14,18-19H,7,15-17H2,1-5H3;1-2H3/b8-6+,27-25-;
InChIKeyBXXCAYSOLQHTCE-NKDVKKLFSA-N
MW451.61 g/mol
LogP6.51
Rot. Bonds10

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

(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane (PubChem CID 90814844) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane.

Molecular Properties

Compound Name(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane
PubChem CID90814844
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane
SMILESC/C=C/COc1cc(C)c(OCC#CCOc2ccc(/C(CC)=N\OC)cc2)c(C)c1.CC
InChIInChI=1S/C26H31NO4.C2H6/c1-6-8-15-30-24-18-20(3)26(21(4)19-24)31-17-10-9-16-29-23-13-11-22(12-14-23)25(7-2)27-28-5;1-2/h6,8,11-14,18-19H,7,15-17H2,1-5H3;1-2H3/b8-6+,27-25-;
InChIKeyBXXCAYSOLQHTCE-NKDVKKLFSA-N
XLogP6.51
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.51
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'}

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Related Compounds

(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane
CID 90904834
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 158594605
(E)-1-[6-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-3-pyridinyl]-N-methoxypropan-1-imine
CID 59910259
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
CID 23379558
1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-3-methylbutoxy]phenyl]-N-methoxyethanimine
CID 158653347
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 23379552
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine
CID 59905158
(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine
CID 22962648
(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine
CID 23379485

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane?
The IUPAC name of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane (CID 90814844) is (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane.
What is the SMILES notation for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane?
The canonical SMILES for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane is C/C=C/COc1cc(C)c(OCC#CCOc2ccc(/C(CC)=N\OC)cc2)c(C)c1.CC.
What is the InChIKey of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane?
The InChIKey is BXXCAYSOLQHTCE-NKDVKKLFSA-N. The full InChI is InChI=1S/C26H31NO4.C2H6/c1-6-8-15-30-24-18-20(3)26(21(4)19-24)31-17-10-9-16-29-23-13-11-22(12-14-23)25(7-2)27-28-5;1-2/h6,8,11-14,18-19H,7,15-17H2,1-5H3;1-2H3/b8-6+,27-25-;.
What are the key properties of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane?
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane has a molecular weight of 451.61 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane is sourced from PubChem (CID 90814844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).