5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione

C29H31NO6S — CID 22458986

About 5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione

5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22458986) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is 5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 22458986
• Molecular Formula: C29H31NO6S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.19
• IUPAC Name: 5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCCOc1ccc(C2SC(=O)NC2=O)cc1
• InChI: InChI=1S/C29H31NO6S/c1-3-6-21-19-25(36-24-13-11-22(33-2)12-14-24)15-16-26(21)35-18-5-4-17-34-23-9-7-20(8-10-23)27-28(31)30-29(32)37-27/h7-16,19,27H,3-6,17-18H2,1-2H3,(H,30,31,32)
• InChIKey: BXLPZSJJIZWMHZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 22458986) is 5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCCOc1ccc(C2SC(=O)NC2=O)cc1.

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

The InChIKey is BXLPZSJJIZWMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-3-6-21-19-25(36-24-13-11-22(33-2)12-14-24)15-16-26(21)35-18-5-4-17-34-23-9-7-20(8-10-23)27-28(31)30-29(32)37-27/h7-16,19,27H,3-6,17-18H2,1-2H3,(H,30,31,32).

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

5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 521.64 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22458986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).