7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid

C21H25F3O4 — CID 70004264

IUPAC7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)[C@H](O)C[C@@H]1C=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H25F3O4/c22-21(23,24)17-9-6-5-7-14(17)11-12-15-13-18(25)20(28)16(15)8-3-1-2-4-10-19(26)27/h5-7,9,11-12,15-16,18,25H,1-4,8,10,13H2,(H,26,27)/t15-,16+,18+/m0/s1
InChIKeyWVSQYEQBGDMPON-LZLYRXPVSA-N
MW398.42 g/mol
LogP4.71
Rot. Bonds9

About 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid

7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid (PubChem CID 70004264) has the molecular formula C21H25F3O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
PubChem CID70004264
Molecular FormulaC21H25F3O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)[C@H](O)C[C@@H]1C=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H25F3O4/c22-21(23,24)17-9-6-5-7-14(17)11-12-15-13-18(25)20(28)16(15)8-3-1-2-4-10-19(26)27/h5-7,9,11-12,15-16,18,25H,1-4,8,10,13H2,(H,26,27)/t15-,16+,18+/m0/s1
InChIKeyWVSQYEQBGDMPON-LZLYRXPVSA-N
XLogP4.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[(E)-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624004
7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006218
7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233
7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
CID 70006918
7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 70005947
7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 90914927
7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624052
3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid
CID 10400412
7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 54013049
7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70005957
7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid
CID 118647935
2-[[2-(trifluoromethyl)phenyl]methylideneamino]acetic acid
CID 154015748

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid (CID 70004264) is 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)[C@H](O)C[C@@H]1C=Cc1ccccc1C(F)(F)F.
What is the InChIKey of 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid?
The InChIKey is WVSQYEQBGDMPON-LZLYRXPVSA-N. The full InChI is InChI=1S/C21H25F3O4/c22-21(23,24)17-9-6-5-7-14(17)11-12-15-13-18(25)20(28)16(15)8-3-1-2-4-10-19(26)27/h5-7,9,11-12,15-16,18,25H,1-4,8,10,13H2,(H,26,27)/t15-,16+,18+/m0/s1.
What are the key properties of 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid?
7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R,5R)-3-hydroxy-2-oxo-5-[2-[2-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 70004264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).