propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate

C26H35F3O4 — CID 162600873

About propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate (PubChem CID 162600873) has the molecular formula C26H35F3O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate
• PubChem CID: 162600873
• Molecular Formula: C26H35F3O4
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.25
• IUPAC Name: propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)CCC1CCCCOc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H35F3O4/c1-19(2)33-25(31)14-6-4-3-5-13-23-20(15-16-24(23)30)10-7-8-17-32-22-12-9-11-21(18-22)26(27,28)29/h3,5,9,11-12,18-20,23H,4,6-8,10,13-17H2,1-2H3/b5-3-/t20?,23-/m1/s1
• InChIKey: CSUYLIQKNCHGPU-KDMRIWRWSA-N
• XLogP: 6.92
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate (CID 162600873) is propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)CCC1CCCCOc1cccc(C(F)(F)F)c1.

What is the InChIKey of propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate?

The InChIKey is CSUYLIQKNCHGPU-KDMRIWRWSA-N. The full InChI is InChI=1S/C26H35F3O4/c1-19(2)33-25(31)14-6-4-3-5-13-23-20(15-16-24(23)30)10-7-8-17-32-22-12-9-11-21(18-22)26(27,28)29/h3,5,9,11-12,18-20,23H,4,6-8,10,13-17H2,1-2H3/b5-3-/t20?,23-/m1/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate has a molecular weight of 468.56 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 162600873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).