benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate

C26H31ClN2O4Si — CID 90374190

About benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate

benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate (PubChem CID 90374190) has the molecular formula C26H31ClN2O4Si and a molecular weight of 499.08 g/mol. Its IUPAC name is benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate.

Molecular Properties

• Compound Name: benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate
• PubChem CID: 90374190
• Molecular Formula: C26H31ClN2O4Si
• Molecular Weight: 499.08 g/mol
• Exact Mass: 498.17
• IUPAC Name: benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate
• SMILES: C/C(=C\C(=O)OCc1ccccc1)c1ccc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl
• InChI: InChI=1S/C26H31ClN2O4Si/c1-18(14-24(30)31-16-19-10-8-7-9-11-19)21-13-12-20(15-22(21)27)25-29-28-23(33-25)17-32-34(5,6)26(2,3)4/h7-15H,16-17H2,1-6H3/b18-14+
• InChIKey: KBLBXSIYPMZPRV-NBVRZTHBSA-N
• XLogP: 7.06
• TPSA: 74.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.08
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate?

The IUPAC name of benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate (CID 90374190) is benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate.

What is the SMILES notation for benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate?

The canonical SMILES for benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate is C/C(=C\C(=O)OCc1ccccc1)c1ccc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl.

What is the InChIKey of benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate?

The InChIKey is KBLBXSIYPMZPRV-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H31ClN2O4Si/c1-18(14-24(30)31-16-19-10-8-7-9-11-19)21-13-12-20(15-22(21)27)25-29-28-23(33-25)17-32-34(5,6)26(2,3)4/h7-15H,16-17H2,1-6H3/b18-14+.

What are the key properties of benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate?

benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate has a molecular weight of 499.08 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (E)-3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]but-2-enoate is sourced from PubChem (CID 90374190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).