4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

C25H25F3O4 — CID 118517361

IUPAC4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H25F3O4/c26-25(27,28)20-3-1-2-17(14-20)15-21(29)11-9-18-10-13-23(30)22(18)12-6-16-4-7-19(8-5-16)24(31)32/h1-5,7-9,11,14,18,21-22,29H,6,10,12-13,15H2,(H,31,32)/b11-9+/t18-,21?,22+/m0/s1
InChIKeyUZKOHPYLAOHDTN-FSKZSRKQSA-N
MW446.47 g/mol
LogP5.09
Rot. Bonds8

About 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 118517361) has the molecular formula C25H25F3O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID118517361
Molecular FormulaC25H25F3O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H25F3O4/c26-25(27,28)20-3-1-2-17(14-20)15-21(29)11-9-18-10-13-23(30)22(18)12-6-16-4-7-19(8-5-16)24(31)32/h1-5,7-9,11,14,18,21-22,29H,6,10,12-13,15H2,(H,31,32)/b11-9+/t18-,21?,22+/m0/s1
InChIKeyUZKOHPYLAOHDTN-FSKZSRKQSA-N
XLogP5.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 118517361) is 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is O=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is UZKOHPYLAOHDTN-FSKZSRKQSA-N. The full InChI is InChI=1S/C25H25F3O4/c26-25(27,28)20-3-1-2-17(14-20)15-21(29)11-9-18-10-13-23(30)22(18)12-6-16-4-7-19(8-5-16)24(31)32/h1-5,7-9,11,14,18,21-22,29H,6,10,12-13,15H2,(H,31,32)/b11-9+/t18-,21?,22+/m0/s1.
What are the key properties of 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 446.47 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 118517361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).