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

C76H107N3O9 — CID 91300690

IUPAC(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCCCCc2ccc(/C(C)=N\OC)cc2)c(C)c1.C/C=C/COc1cc(C)c(OCCc2ccc(/C(C)=N\OC)cc2)c(C)c1.C/C=C/COc1cc(C)c(OCc2ccc(/C(C)=N\OC)cc2)c(C)c1.CC.CC.CC
InChIInChI=1S/C25H33NO3.C23H29NO3.C22H27NO3.3C2H6/c1-6-7-15-28-24-17-19(2)25(20(3)18-24)29-16-9-8-10-22-11-13-23(14-12-22)21(4)26-27-5;1-6-7-13-26-22-15-17(2)23(18(3)16-22)27-14-12-20-8-10-21(11-9-20)19(4)24-25-5;1-6-7-12-25-21-13-16(2)22(17(3)14-21)26-15-19-8-10-20(11-9-19)18(4)23-24-5;3*1-2/h6-7,11-14,17-18H,8-10,15-16H2,1-5H3;6-11,15-16H,12-14H2,1-5H3;6-11,13-14H,12,15H2,1-5H3;3*1-2H3/b7-6+,26-21-;7-6+,24-19-;7-6+,23-18-;;;
InChIKeyRYVBUCHHKKNVJO-MYQDNFQTSA-N
MW1206.70 g/mol
LogP19.57
Rot. Bonds28

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

(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane (PubChem CID 91300690) has the molecular formula C76H107N3O9 and a molecular weight of 1206.70 g/mol. Its IUPAC name is (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane.

Molecular Properties

Compound Name(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane
PubChem CID91300690
Molecular FormulaC76H107N3O9
Molecular Weight1206.70 g/mol
Exact Mass1205.80
IUPAC Name(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCCCCc2ccc(/C(C)=N\OC)cc2)c(C)c1.C/C=C/COc1cc(C)c(OCCc2ccc(/C(C)=N\OC)cc2)c(C)c1.C/C=C/COc1cc(C)c(OCc2ccc(/C(C)=N\OC)cc2)c(C)c1.CC.CC.CC
InChIInChI=1S/C25H33NO3.C23H29NO3.C22H27NO3.3C2H6/c1-6-7-15-28-24-17-19(2)25(20(3)18-24)29-16-9-8-10-22-11-13-23(14-12-22)21(4)26-27-5;1-6-7-13-26-22-15-17(2)23(18(3)16-22)27-14-12-20-8-10-21(11-9-20)19(4)24-25-5;1-6-7-12-25-21-13-16(2)22(17(3)14-21)26-15-19-8-10-20(11-9-19)18(4)23-24-5;3*1-2/h6-7,11-14,17-18H,8-10,15-16H2,1-5H3;6-11,15-16H,12-14H2,1-5H3;6-11,13-14H,12,15H2,1-5H3;3*1-2H3/b7-6+,26-21-;7-6+,24-19-;7-6+,23-18-;;;
InChIKeyRYVBUCHHKKNVJO-MYQDNFQTSA-N
XLogP19.57
TPSA120.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.70
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane with MolForge

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Related Compounds

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
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
1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
CID 158938958
1-[4-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxymethyl]phenyl]-N-methoxyethanimine;1-[4-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]butyl]phenyl]-N-methoxymethanimine;1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxymethyl]phenyl]-N-methoxyethanimine;1-[4-[3-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]propyl]phenyl]-N-methoxymethanimine;1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenyl]-N-methoxyethanimine;1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine;1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxymethyl]phenyl]-N-methoxyethanimine;1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine;ethane
CID 160543311
(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine
CID 22963017
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567
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
2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
CID 160958113
(E)-2-[[4-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octyl]phenyl]methoxy]-N-methoxyethanimine
CID 23379545

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane?
The IUPAC name of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane (CID 91300690) is (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane.
What is the SMILES notation for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane?
The canonical SMILES for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane is C/C=C/COc1cc(C)c(OCCCCc2ccc(/C(C)=N\OC)cc2)c(C)c1.C/C=C/COc1cc(C)c(OCCc2ccc(/C(C)=N\OC)cc2)c(C)c1.C/C=C/COc1cc(C)c(OCc2ccc(/C(C)=N\OC)cc2)c(C)c1.CC.CC.CC.
What is the InChIKey of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane?
The InChIKey is RYVBUCHHKKNVJO-MYQDNFQTSA-N. The full InChI is InChI=1S/C25H33NO3.C23H29NO3.C22H27NO3.3C2H6/c1-6-7-15-28-24-17-19(2)25(20(3)18-24)29-16-9-8-10-22-11-13-23(14-12-22)21(4)26-27-5;1-6-7-13-26-22-15-17(2)23(18(3)16-22)27-14-12-20-8-10-21(11-9-20)19(4)24-25-5;1-6-7-12-25-21-13-16(2)22(17(3)14-21)26-15-19-8-10-20(11-9-19)18(4)23-24-5;3*1-2/h6-7,11-14,17-18H,8-10,15-16H2,1-5H3;6-11,15-16H,12-14H2,1-5H3;6-11,13-14H,12,15H2,1-5H3;3*1-2H3/b7-6+,26-21-;7-6+,24-19-;7-6+,23-18-;;;.
What are the key properties of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane?
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane has a molecular weight of 1206.70 g/mol, XLogP of 19.57, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane is sourced from PubChem (CID 91300690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).