(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane

C28H41NO4 — CID 90985926

IUPAC(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OC(C)CCC(C)Oc2cccc(/C=N\OC)c2)c(C)c1.CC
InChIInChI=1S/C26H35NO4.C2H6/c1-7-8-14-29-25-15-19(2)26(20(3)16-25)31-22(5)13-12-21(4)30-24-11-9-10-23(17-24)18-27-28-6;1-2/h7-11,15-18,21-22H,12-14H2,1-6H3;1-2H3/b8-7+,27-18-;
InChIKeySQRMUSCDOIPZOY-JHCZWJOTSA-N
MW455.64 g/mol
LogP7.28
Rot. Bonds12

About (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane

(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane (PubChem CID 90985926) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane.

Molecular Properties

Compound Name(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane
PubChem CID90985926
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OC(C)CCC(C)Oc2cccc(/C=N\OC)c2)c(C)c1.CC
InChIInChI=1S/C26H35NO4.C2H6/c1-7-8-14-29-25-15-19(2)26(20(3)16-25)31-22(5)13-12-21(4)30-24-11-9-10-23(17-24)18-27-28-6;1-2/h7-11,15-18,21-22H,12-14H2,1-6H3;1-2H3/b8-7+,27-18-;
InChIKeySQRMUSCDOIPZOY-JHCZWJOTSA-N
XLogP7.28
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 57.28
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'}

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Related Compounds

(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-N-methoxymethanimine;5-[(E)-but-2-enoxy]-2-methoxy-1,3-dimethylbenzene;(E)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
CID 91053148
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 91200593
(E)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxymethanimine;ethane
CID 91569620
(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
CID 91544857
1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159806082
(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
CID 90960837
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
CID 22963315
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
CID 158831631
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 22962501

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane?
The IUPAC name of (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane (CID 90985926) is (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane.
What is the SMILES notation for (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane?
The canonical SMILES for (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane is C/C=C/COc1cc(C)c(OC(C)CCC(C)Oc2cccc(/C=N\OC)c2)c(C)c1.CC.
What is the InChIKey of (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane?
The InChIKey is SQRMUSCDOIPZOY-JHCZWJOTSA-N. The full InChI is InChI=1S/C26H35NO4.C2H6/c1-7-8-14-29-25-15-19(2)26(20(3)16-25)31-22(5)13-12-21(4)30-24-11-9-10-23(17-24)18-27-28-6;1-2/h7-11,15-18,21-22H,12-14H2,1-6H3;1-2H3/b8-7+,27-18-;.
What are the key properties of (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane?
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane has a molecular weight of 455.64 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane is sourced from PubChem (CID 90985926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).