7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

C21H27FO3 — CID 70006393

IUPAC7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCc1cc(C=CC2CCC(=O)C2CCCCCCC(=O)O)ccc1F
InChIInChI=1S/C21H27FO3/c1-15-14-16(9-12-19(15)22)8-10-17-11-13-20(23)18(17)6-4-2-3-5-7-21(24)25/h8-10,12,14,17-18H,2-7,11,13H2,1H3,(H,24,25)
InChIKeyPAIIOHZVLIDSMW-UHFFFAOYSA-N
MW346.44 g/mol
LogP5.17
Rot. Bonds9

About 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 70006393) has the molecular formula C21H27FO3 and a molecular weight of 346.44 g/mol. Its IUPAC name is 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID70006393
Molecular FormulaC21H27FO3
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCc1cc(C=CC2CCC(=O)C2CCCCCCC(=O)O)ccc1F
InChIInChI=1S/C21H27FO3/c1-15-14-16(9-12-19(15)22)8-10-17-11-13-20(23)18(17)6-4-2-3-5-7-21(24)25/h8-10,12,14,17-18H,2-7,11,13H2,1H3,(H,24,25)
InChIKeyPAIIOHZVLIDSMW-UHFFFAOYSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70007525
7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 54013049
7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
CID 70006918
7-[2-oxo-5-[(E)-2-(4-propylphenyl)ethenyl]cyclopentyl]heptanoic acid
CID 18624017
7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70005957
7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006218
7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624052
7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70004254
7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18623941
6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid
CID 22977926
7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18624031
7-[2-[(E)-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624004

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (CID 70006393) is 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is Cc1cc(C=CC2CCC(=O)C2CCCCCCC(=O)O)ccc1F.
What is the InChIKey of 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is PAIIOHZVLIDSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO3/c1-15-14-16(9-12-19(15)22)8-10-17-11-13-20(23)18(17)6-4-2-3-5-7-21(24)25/h8-10,12,14,17-18H,2-7,11,13H2,1H3,(H,24,25).
What are the key properties of 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 346.44 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70006393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).