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

C25H25F3O4 — CID 118510803

IUPAC4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2C(=O)CCC2/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+
InChIKeyUZKOHPYLAOHDTN-PKNBQFBNSA-N
MW446.47 g/mol
LogP5.09
Rot. Bonds8

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

4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 118510803) has the molecular formula C25H25F3O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID118510803
Molecular FormulaC25H25F3O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2C(=O)CCC2/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+
InChIKeyUZKOHPYLAOHDTN-PKNBQFBNSA-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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Related Compounds

4-[2-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 123490459
4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 118510800
4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 161235436
4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 59075749
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
4-[2-[(2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 69340802
5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 57344408
4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
CID 68908462
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10004602
(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70018196
4-[2-[2-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]hydrazinyl]ethyl]benzoic acid
CID 69248143

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 118510803) is 4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is UZKOHPYLAOHDTN-PKNBQFBNSA-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+.
What are the key properties of 4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[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-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 118510803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).