7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C20H24F2O4 — CID 18623891

IUPAC7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C20H24F2O4/c21-14-9-13(10-15(22)11-14)7-8-17-16(18(23)12-19(17)24)5-3-1-2-4-6-20(25)26/h7-11,16-17,19,24H,1-6,12H2,(H,25,26)/b8-7+
InChIKeyNHVRRPSAUFASQE-BQYQJAHWSA-N
MW366.40 g/mol
LogP3.97
Rot. Bonds9

About 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 18623891) has the molecular formula C20H24F2O4 and a molecular weight of 366.40 g/mol. Its IUPAC name is 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID18623891
Molecular FormulaC20H24F2O4
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C20H24F2O4/c21-14-9-13(10-15(22)11-14)7-8-17-16(18(23)12-19(17)24)5-3-1-2-4-6-20(25)26/h7-11,16-17,19,24H,1-6,12H2,(H,25,26)/b8-7+
InChIKeyNHVRRPSAUFASQE-BQYQJAHWSA-N
XLogP3.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.97
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-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 90914927
7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233
7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 70006777
7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18594734
7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 70005947
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 54013049

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 18623891) is 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/c1cc(F)cc(F)c1.
What is the InChIKey of 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NHVRRPSAUFASQE-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H24F2O4/c21-14-9-13(10-15(22)11-14)7-8-17-16(18(23)12-19(17)24)5-3-1-2-4-6-20(25)26/h7-11,16-17,19,24H,1-6,12H2,(H,25,26)/b8-7+.
What are the key properties of 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 366.40 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18623891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).