3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde

C26H37NO4SSi — CID 131724398

About 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde

3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde (PubChem CID 131724398) has the molecular formula C26H37NO4SSi and a molecular weight of 487.74 g/mol. Its IUPAC name is 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
• PubChem CID: 131724398
• Molecular Formula: C26H37NO4SSi
• Molecular Weight: 487.74 g/mol
• Exact Mass: 487.22
• IUPAC Name: 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
• SMILES: CCN(CC)c1ccc(C=Cc2sc(C=O)c3c2OCC(C(C)(C)O[SiH2]C(C)(C)C)O3)cc1
• InChI: InChI=1S/C26H37NO4SSi/c1-8-27(9-2)19-13-10-18(11-14-19)12-15-20-23-24(21(16-28)32-20)30-22(17-29-23)26(6,7)31-33-25(3,4)5/h10-16,22H,8-9,17,33H2,1-7H3
• InChIKey: CLTUSLJAZGEDKW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.74
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde?

The IUPAC name of 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde (CID 131724398) is 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde.

What is the SMILES notation for 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde?

The canonical SMILES for 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde is CCN(CC)c1ccc(C=Cc2sc(C=O)c3c2OCC(C(C)(C)O[SiH2]C(C)(C)C)O3)cc1.

What is the InChIKey of 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde?

The InChIKey is CLTUSLJAZGEDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4SSi/c1-8-27(9-2)19-13-10-18(11-14-19)12-15-20-23-24(21(16-28)32-20)30-22(17-29-23)26(6,7)31-33-25(3,4)5/h10-16,22H,8-9,17,33H2,1-7H3.

What are the key properties of 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde?

3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde has a molecular weight of 487.74 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde is sourced from PubChem (CID 131724398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).