(Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane

C21H29NO3S — CID 91086195

IUPAC(Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCc2ccc(/C=N\OC)s2)c(C)c1.CC
InChIInChI=1S/C19H23NO3S.C2H6/c1-5-6-9-22-16-10-14(2)19(15(3)11-16)23-13-18-8-7-17(24-18)12-20-21-4;1-2/h5-8,10-12H,9,13H2,1-4H3;1-2H3/b6-5+,20-12-;
InChIKeyBJKXYVYFFWJKKJ-ZDLVRJRMSA-N
MW375.53 g/mol
LogP5.91
Rot. Bonds8

About (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane

(Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane (PubChem CID 91086195) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane.

Molecular Properties

Compound Name(Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane
PubChem CID91086195
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name(Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCc2ccc(/C=N\OC)s2)c(C)c1.CC
InChIInChI=1S/C19H23NO3S.C2H6/c1-5-6-9-22-16-10-14(2)19(15(3)11-16)23-13-18-8-7-17(24-18)12-20-21-4;1-2/h5-8,10-12H,9,13H2,1-4H3;1-2H3/b6-5+,20-12-;
InChIKeyBJKXYVYFFWJKKJ-ZDLVRJRMSA-N
XLogP5.91
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.91
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

(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
(Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane
CID 91507218
(E)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(E)-1-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379236
(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
CID 23379380
(E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962962
(E)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962989
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
CID 158831631
(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
CID 90960837
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane?
The IUPAC name of (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane (CID 91086195) is (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane.
What is the SMILES notation for (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane?
The canonical SMILES for (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane is C/C=C/COc1cc(C)c(OCc2ccc(/C=N\OC)s2)c(C)c1.CC.
What is the InChIKey of (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane?
The InChIKey is BJKXYVYFFWJKKJ-ZDLVRJRMSA-N. The full InChI is InChI=1S/C19H23NO3S.C2H6/c1-5-6-9-22-16-10-14(2)19(15(3)11-16)23-13-18-8-7-17(24-18)12-20-21-4;1-2/h5-8,10-12H,9,13H2,1-4H3;1-2H3/b6-5+,20-12-;.
What are the key properties of (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane?
(Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane has a molecular weight of 375.53 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane is sourced from PubChem (CID 91086195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).