7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C20H25FO4 — CID 70006941

IUPAC7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)C[C@@H](O)[C@H]1C=Cc1ccc(F)cc1
InChIInChI=1S/C20H25FO4/c21-15-10-7-14(8-11-15)9-12-17-16(18(22)13-19(17)23)5-3-1-2-4-6-20(24)25/h7-12,16-17,19,23H,1-6,13H2,(H,24,25)/t16-,17-,19+/m0/s1
InChIKeyGQGZLRZCAZMURZ-JENIJYKNSA-N
MW348.41 g/mol
LogP3.83
Rot. Bonds9

About 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 70006941) has the molecular formula C20H25FO4 and a molecular weight of 348.41 g/mol. Its IUPAC name is 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID70006941
Molecular FormulaC20H25FO4
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)C[C@@H](O)[C@H]1C=Cc1ccc(F)cc1
InChIInChI=1S/C20H25FO4/c21-15-10-7-14(8-11-15)9-12-17-16(18(22)13-19(17)23)5-3-1-2-4-6-20(24)25/h7-12,16-17,19,23H,1-6,13H2,(H,24,25)/t16-,17-,19+/m0/s1
InChIKeyGQGZLRZCAZMURZ-JENIJYKNSA-N
XLogP3.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.83
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

17-Phenyl-omega-trinor-PGE2
CID 5283068
7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-pentyl)-cyclopentyl]-heptanoic acid
CID 15486806
2-(2-Fluoro-4-(((1,2-trans)-2-hydroxycyclopentyl)methyl)phenyl)propanoic acid
CID 52948356
16-phenyl tetranor Prostaglandin E2
CID 5283067
17-Phenyl-18,19,20-trinor-pgd2
CID 6435438
(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((E)-3-oxo-5-phenylpent-1-enyl)cyclopentyl)hept-5-enoic acid
CID 52193985
7-{(1R,2R,3R,5S)-2-[(R)-5-(2-Fluoro-phenyl)-3-hydroxy-pentyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 9909510
7-{(1R,2R,3R,5S)-2-[(R)-5-(3-Fluoro-phenyl)-3-hydroxy-pentyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10001608
7-{(1R,2R,3R,5S)-2-[(R)-5-(4-Fluoro-phenyl)-3-hydroxy-pentyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 44285328
10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
CID 156012159
1-(4-Fluorophenyl)-5-hydroxydodecan-3-one
CID 137432122
1-(4-Fluorophenyl)-5-hydroxydecan-3-one
CID 137432349

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 70006941) is 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(=O)C[C@@H](O)[C@H]1C=Cc1ccc(F)cc1.
What is the InChIKey of 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is GQGZLRZCAZMURZ-JENIJYKNSA-N. The full InChI is InChI=1S/C20H25FO4/c21-15-10-7-14(8-11-15)9-12-17-16(18(22)13-19(17)23)5-3-1-2-4-6-20(24)25/h7-12,16-17,19,23H,1-6,13H2,(H,24,25)/t16-,17-,19+/m0/s1.
What are the key properties of 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 348.41 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R)-2-[2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70006941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).