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

C243H351N9O36 — CID 161032931

IUPACtris(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
SMILESC/C=C/COc1cc(C)c(OCCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCOc2cccc(C(C)=NOC)c2)c(C)c1.CC.CC.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/3C26H35NO4.3C25H33NO4.3C24H31NO4.9C2H6/c3*1-6-7-14-30-25-17-20(2)26(21(3)18-25)31-16-10-8-9-15-29-24-13-11-12-23(19-24)22(4)27-28-5;3*1-6-7-13-29-24-16-19(2)25(20(3)17-24)30-15-9-8-14-28-23-12-10-11-22(18-23)21(4)26-27-5;3*1-6-7-12-28-23-15-18(2)24(19(3)16-23)29-14-9-13-27-22-11-8-10-21(17-22)20(4)25-26-5;9*1-2/h3*6-7,11-13,17-19H,8-10,14-16H2,1-5H3;3*6-7,10-12,16-18H,8-9,13-15H2,1-5H3;3*6-8,10-11,15-17H,9,12-14H2,1-5H3;9*1-2H3/b3*7-6+,27-22?;3*7-6+,26-21?;3*7-6+,25-20?;;;;;;;;;
InChIKeyTZWBOCXVNLFUMT-BCHXAXSGSA-N
MW3974.51 g/mol
LogP62.04
Rot. Bonds108

About 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

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 (PubChem CID 161032931) has the molecular formula C243H351N9O36 and a molecular weight of 3974.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametris(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
PubChem CID161032931
Molecular FormulaC243H351N9O36
Molecular Weight3974.51 g/mol
Exact Mass3971.59
IUPAC Nametris(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
SMILESC/C=C/COc1cc(C)c(OCCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCOc2cccc(C(C)=NOC)c2)c(C)c1.CC.CC.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/3C26H35NO4.3C25H33NO4.3C24H31NO4.9C2H6/c3*1-6-7-14-30-25-17-20(2)26(21(3)18-25)31-16-10-8-9-15-29-24-13-11-12-23(19-24)22(4)27-28-5;3*1-6-7-13-29-24-16-19(2)25(20(3)17-24)30-15-9-8-14-28-23-12-10-11-22(18-23)21(4)26-27-5;3*1-6-7-12-28-23-15-18(2)24(19(3)16-23)29-14-9-13-27-22-11-8-10-21(17-22)20(4)25-26-5;9*1-2/h3*6-7,11-13,17-19H,8-10,14-16H2,1-5H3;3*6-7,10-12,16-18H,8-9,13-15H2,1-5H3;3*6-8,10-11,15-17H,9,12-14H2,1-5H3;9*1-2H3/b3*7-6+,27-22?;3*7-6+,26-21?;3*7-6+,25-20?;;;;;;;;;
InChIKeyTZWBOCXVNLFUMT-BCHXAXSGSA-N
XLogP62.04
TPSA443.52 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds108
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003974.51
LogP ≤ 562.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

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'}

Analyze 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 with MolForge

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Related Compounds

(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
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)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane
CID 90904834
(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]peroxyphenyl]-N-methoxyethanimine
CID 90751159
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]-2-chlorophenyl]-N-methoxyethanimine
CID 22962824
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 22962501
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567
(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
CID 22962576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/COc1cc(C)c(OCCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCOc2cccc(C(C)=NOC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCOc2cccc(C(C)=NOC)c2)c(C)c1.CC.CC.CC.CC.CC.CC.CC.CC.CC.
What is the InChIKey of 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?
The InChIKey is TZWBOCXVNLFUMT-BCHXAXSGSA-N. The full InChI is InChI=1S/3C26H35NO4.3C25H33NO4.3C24H31NO4.9C2H6/c3*1-6-7-14-30-25-17-20(2)26(21(3)18-25)31-16-10-8-9-15-29-24-13-11-12-23(19-24)22(4)27-28-5;3*1-6-7-13-29-24-16-19(2)25(20(3)17-24)30-15-9-8-14-28-23-12-10-11-22(18-23)21(4)26-27-5;3*1-6-7-12-28-23-15-18(2)24(19(3)16-23)29-14-9-13-27-22-11-8-10-21(17-22)20(4)25-26-5;9*1-2/h3*6-7,11-13,17-19H,8-10,14-16H2,1-5H3;3*6-7,10-12,16-18H,8-9,13-15H2,1-5H3;3*6-8,10-11,15-17H,9,12-14H2,1-5H3;9*1-2H3/b3*7-6+,27-22?;3*7-6+,26-21?;3*7-6+,25-20?;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3974.51 g/mol, XLogP of 62.04, 108 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161032931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).