propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

C26H31F3O5 — CID 66887852

About propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 66887852) has the molecular formula C26H31F3O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
• PubChem CID: 66887852
• Molecular Formula: C26H31F3O5
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.21
• IUPAC Name: propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCCC=CCC1=C(C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)CCC1=O
• InChI: InChI=1S/C26H31F3O5/c1-18(2)34-25(32)11-6-4-3-5-10-23-19(13-15-24(23)31)12-14-21(30)17-33-22-9-7-8-20(16-22)26(27,28)29/h3,5,7-9,12,14,16,18,21,30H,4,6,10-11,13,15,17H2,1-2H3/t21-/m1/s1
• InChIKey: BFENPDAFVDUQEO-OAQYLSRUSA-N
• XLogP: 5.73
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?

The IUPAC name of propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (CID 66887852) is propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.

What is the SMILES notation for propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?

The canonical SMILES for propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1=C(C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)CCC1=O.

What is the InChIKey of propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?

The InChIKey is BFENPDAFVDUQEO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31F3O5/c1-18(2)34-25(32)11-6-4-3-5-10-23-19(13-15-24(23)31)12-14-21(30)17-33-22-9-7-8-20(16-22)26(27,28)29/h3,5,7-9,12,14,16,18,21,30H,4,6,10-11,13,15,17H2,1-2H3/t21-/m1/s1.

What are the key properties of propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?

propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 480.52 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 66887852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).