4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline

C25H37NO3SSi — CID 66959150

IUPAC4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C=Cc2scc3c2OCC(CO[Si](C)(C)C(C)(C)C)O3)cc1
InChIInChI=1S/C25H37NO3SSi/c1-8-26(9-2)20-13-10-19(11-14-20)12-15-23-24-22(18-30-23)29-21(16-27-24)17-28-31(6,7)25(3,4)5/h10-15,18,21H,8-9,16-17H2,1-7H3
InChIKeyIENZDIWCZGINJZ-UHFFFAOYSA-N
MW459.73 g/mol
LogP6.93
Rot. Bonds8

About 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline

4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline (PubChem CID 66959150) has the molecular formula C25H37NO3SSi and a molecular weight of 459.73 g/mol. Its IUPAC name is 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline
PubChem CID66959150
Molecular FormulaC25H37NO3SSi
Molecular Weight459.73 g/mol
Exact Mass459.23
IUPAC Name4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C=Cc2scc3c2OCC(CO[Si](C)(C)C(C)(C)C)O3)cc1
InChIInChI=1S/C25H37NO3SSi/c1-8-26(9-2)20-13-10-19(11-14-20)12-15-23-24-22(18-30-23)29-21(16-27-24)17-28-31(6,7)25(3,4)5/h10-15,18,21H,8-9,16-17H2,1-7H3
InChIKeyIENZDIWCZGINJZ-UHFFFAOYSA-N
XLogP6.93
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.73
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline (CID 66959150) is 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(C=Cc2scc3c2OCC(CO[Si](C)(C)C(C)(C)C)O3)cc1.
What is the InChIKey of 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline?
The InChIKey is IENZDIWCZGINJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO3SSi/c1-8-26(9-2)20-13-10-19(11-14-20)12-15-23-24-22(18-30-23)29-21(16-27-24)17-28-31(6,7)25(3,4)5/h10-15,18,21H,8-9,16-17H2,1-7H3.
What are the key properties of 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline?
4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 459.73 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 66959150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).