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

C30H33NO5S — CID 22458901

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

5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22458901) has the molecular formula C30H33NO5S and a molecular weight of 519.66 g/mol. Its IUPAC name is 5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 22458901
• Molecular Formula: C30H33NO5S
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.21
• IUPAC Name: 5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCCCc1cccc(C2SC(=O)NC2=O)c1
• InChI: InChI=1S/C30H33NO5S/c1-3-8-22-20-26(36-25-14-12-24(34-2)13-15-25)16-17-27(22)35-18-6-4-5-9-21-10-7-11-23(19-21)28-29(32)31-30(33)37-28/h7,10-17,19-20,28H,3-6,8-9,18H2,1-2H3,(H,31,32,33)
• InChIKey: VLMKZPRZPOVCKA-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	7.26
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-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione (CID 22458901) is 5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCCCc1cccc(C2SC(=O)NC2=O)c1.

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

The InChIKey is VLMKZPRZPOVCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5S/c1-3-8-22-20-26(36-25-14-12-24(34-2)13-15-25)16-17-27(22)35-18-6-4-5-9-21-10-7-11-23(19-21)28-29(32)31-30(33)37-28/h7,10-17,19-20,28H,3-6,8-9,18H2,1-2H3,(H,31,32,33).

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

5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 519.66 g/mol, XLogP of 7.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22458901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).