7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C24H27F3O5 — CID 67000790

About 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 67000790) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
• PubChem CID: 67000790
• Molecular Formula: C24H27F3O5
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.18
• IUPAC Name: 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
• SMILES: CC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=CC(O)COc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H27F3O5/c1-16-13-22(29)21(9-4-2-3-5-10-23(30)31)20(16)12-11-18(28)15-32-19-8-6-7-17(14-19)24(25,26)27/h2,4,6-8,11-14,18,20-21,28H,3,5,9-10,15H2,1H3,(H,30,31)/t18?,20-,21+/m0/s1
• InChIKey: XYMREDDUNOUGKI-QYAPWVIVSA-N
• XLogP: 4.96
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 67000790) is 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=CC(O)COc1cccc(C(F)(F)F)c1.

What is the InChIKey of 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?

The InChIKey is XYMREDDUNOUGKI-QYAPWVIVSA-N. The full InChI is InChI=1S/C24H27F3O5/c1-16-13-22(29)21(9-4-2-3-5-10-23(30)31)20(16)12-11-18(28)15-32-19-8-6-7-17(14-19)24(25,26)27/h2,4,6-8,11-14,18,20-21,28H,3,5,9-10,15H2,1H3,(H,30,31)/t18?,20-,21+/m0/s1.

What are the key properties of 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?

7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 452.47 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 67000790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).