3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione

C23H24F3NO5S — CID 76675816

About 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione

3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione (PubChem CID 76675816) has the molecular formula C23H24F3NO5S and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 76675816
• Molecular Formula: C23H24F3NO5S
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.13
• IUPAC Name: 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCC=CCN1C(=O)CSC1=O
• InChI: InChI=1S/C23H24F3NO5S/c1-3-7-14-11-16-17(23(24,25)26)12-19(29)32-21(16)15(8-4-2)20(14)31-10-6-5-9-27-18(28)13-33-22(27)30/h5-6,11-12H,3-4,7-10,13H2,1-2H3
• InChIKey: MNPBDPGGIUFQIV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione (CID 76675816) is 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione is CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCC=CCN1C(=O)CSC1=O.

What is the InChIKey of 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is MNPBDPGGIUFQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO5S/c1-3-7-14-11-16-17(23(24,25)26)12-19(29)32-21(16)15(8-4-2)20(14)31-10-6-5-9-27-18(28)13-33-22(27)30/h5-6,11-12H,3-4,7-10,13H2,1-2H3.

What are the key properties of 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione?

3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 483.51 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76675816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).