5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione

C28H28FNO5S — CID 22459167

About 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione

5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 22459167) has the molecular formula C28H28FNO5S and a molecular weight of 509.60 g/mol. Its IUPAC name is 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 22459167
• Molecular Formula: C28H28FNO5S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.17
• IUPAC Name: 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(C2(C)SC(=O)NC2=O)c1
• InChI: InChI=1S/C28H28FNO5S/c1-3-6-19-17-24(35-22-11-9-21(29)10-12-22)13-14-25(19)34-16-5-15-33-23-8-4-7-20(18-23)28(2)26(31)30-27(32)36-28/h4,7-14,17-18H,3,5-6,15-16H2,1-2H3,(H,30,31,32)
• InChIKey: DPLOMJVPBLXOFV-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione (CID 22459167) is 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione is CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(C2(C)SC(=O)NC2=O)c1.

What is the InChIKey of 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The InChIKey is DPLOMJVPBLXOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5S/c1-3-6-19-17-24(35-22-11-9-21(29)10-12-22)13-14-25(19)34-16-5-15-33-23-8-4-7-20(18-23)28(2)26(31)30-27(32)36-28/h4,7-14,17-18H,3,5-6,15-16H2,1-2H3,(H,30,31,32).

What are the key properties of 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione?

5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 509.60 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22459167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).