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

C218H298F3N9O29 — CID 158969329

IUPACheptakis(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
SMILESC/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OOc2cccc(C(=NOC)C(F)(F)F)c2)c(C)c1.C/C=C/COc1cc(C)c(OOc2cccc(C(C)=NOC)c2)c(C)c1.C=C.C=C.CC.CC.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/7C22H27NO3.C21H22F3NO4.C21H25NO4.9C2H6.2C2H4/c7*1-6-7-11-25-21-12-16(2)22(17(3)13-21)26-15-19-9-8-10-20(14-19)18(4)23-24-5;1-5-6-10-27-18-11-14(2)19(15(3)12-18)29-28-17-9-7-8-16(13-17)20(25-26-4)21(22,23)24;1-6-7-11-24-20-12-15(2)21(16(3)13-20)26-25-19-10-8-9-18(14-19)17(4)22-23-5;11*1-2/h7*6-10,12-14H,11,15H2,1-5H3;5-9,11-13H,10H2,1-4H3;6-10,12-14H,11H2,1-5H3;9*1-2H3;2*1-2H2/b7*7-6+,23-18?;6-5+,25-20?;7-6+,22-17?;;;;;;;;;;;
InChIKeyJNPHXLXAQAKQCS-ZDBVIBGXSA-N
MW3565.81 g/mol
LogP57.84
Rot. Bonds72

About 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

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 (PubChem CID 158969329) has the molecular formula C218H298F3N9O29 and a molecular weight of 3565.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameheptakis(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
PubChem CID158969329
Molecular FormulaC218H298F3N9O29
Molecular Weight3565.81 g/mol
Exact Mass3563.21
IUPAC Nameheptakis(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
SMILESC/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OOc2cccc(C(=NOC)C(F)(F)F)c2)c(C)c1.C/C=C/COc1cc(C)c(OOc2cccc(C(C)=NOC)c2)c(C)c1.C=C.C=C.CC.CC.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/7C22H27NO3.C21H22F3NO4.C21H25NO4.9C2H6.2C2H4/c7*1-6-7-11-25-21-12-16(2)22(17(3)13-21)26-15-19-9-8-10-20(14-19)18(4)23-24-5;1-5-6-10-27-18-11-14(2)19(15(3)12-18)29-28-17-9-7-8-16(13-17)20(25-26-4)21(22,23)24;1-6-7-11-24-20-12-15(2)21(16(3)13-20)26-25-19-10-8-9-18(14-19)17(4)22-23-5;11*1-2/h7*6-10,12-14H,11,15H2,1-5H3;5-9,11-13H,10H2,1-4H3;6-10,12-14H,11H2,1-5H3;9*1-2H3;2*1-2H2/b7*7-6+,23-18?;6-5+,25-20?;7-6+,22-17?;;;;;;;;;;;
InChIKeyJNPHXLXAQAKQCS-ZDBVIBGXSA-N
XLogP57.84
TPSA378.91 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds72
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003565.81
LogP ≤ 557.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

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': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine
CID 90751159
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159411263
(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-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
CID 91409659
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
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane
CID 90904834
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159806082
1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]methyl]phenyl]-N-methoxyethanimine
CID 157254150
(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-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379309
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OOc2cccc(C(=NOC)C(F)(F)F)c2)c(C)c1.C/C=C/COc1cc(C)c(OOc2cccc(C(C)=NOC)c2)c(C)c1.C=C.C=C.CC.CC.CC.CC.CC.CC.CC.CC.CC.
What is the InChIKey of 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?
The InChIKey is JNPHXLXAQAKQCS-ZDBVIBGXSA-N. The full InChI is InChI=1S/7C22H27NO3.C21H22F3NO4.C21H25NO4.9C2H6.2C2H4/c7*1-6-7-11-25-21-12-16(2)22(17(3)13-21)26-15-19-9-8-10-20(14-19)18(4)23-24-5;1-5-6-10-27-18-11-14(2)19(15(3)12-18)29-28-17-9-7-8-16(13-17)20(25-26-4)21(22,23)24;1-6-7-11-24-20-12-15(2)21(16(3)13-20)26-25-19-10-8-9-18(14-19)17(4)22-23-5;11*1-2/h7*6-10,12-14H,11,15H2,1-5H3;5-9,11-13H,10H2,1-4H3;6-10,12-14H,11H2,1-5H3;9*1-2H3;2*1-2H2/b7*7-6+,23-18?;6-5+,25-20?;7-6+,22-17?;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3565.81 g/mol, XLogP of 57.84, 72 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158969329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).