[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C26H21FN2O5S — CID 171358424

About [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 171358424) has the molecular formula C26H21FN2O5S and a molecular weight of 492.53 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 171358424
• Molecular Formula: C26H21FN2O5S
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.12
• IUPAC Name: [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
• SMILES: COc1cc(/C=C/c2ccc(OC(=O)CSc3nnc(-c4ccc(F)cc4)o3)cc2)cc(OC)c1
• InChI: InChI=1S/C26H21FN2O5S/c1-31-22-13-18(14-23(15-22)32-2)4-3-17-5-11-21(12-6-17)33-24(30)16-35-26-29-28-25(34-26)19-7-9-20(27)10-8-19/h3-15H,16H2,1-2H3/b4-3+
• InChIKey: YNLCNONDBZSXKN-ONEGZZNKSA-N
• XLogP: 5.76
• TPSA: 83.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 171358424) is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1cc(/C=C/c2ccc(OC(=O)CSc3nnc(-c4ccc(F)cc4)o3)cc2)cc(OC)c1.

What is the InChIKey of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?

The InChIKey is YNLCNONDBZSXKN-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H21FN2O5S/c1-31-22-13-18(14-23(15-22)32-2)4-3-17-5-11-21(12-6-17)33-24(30)16-35-26-29-28-25(34-26)19-7-9-20(27)10-8-19/h3-15H,16H2,1-2H3/b4-3+.

What are the key properties of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 492.53 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 171358424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).