7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid

C21H24F2O4 — CID 18623941

IUPAC7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CCC1/C=C/C(=O)c1cc(F)ccc1F
InChIInChI=1S/C21H24F2O4/c22-15-9-10-18(23)17(13-15)20(25)12-8-14-7-11-19(24)16(14)5-3-1-2-4-6-21(26)27/h8-10,12-14,16H,1-7,11H2,(H,26,27)/b12-8+
InChIKeyNODZLVXFOGNKSH-XYOKQWHBSA-N
MW378.42 g/mol
LogP4.72
Rot. Bonds10

About 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 18623941) has the molecular formula C21H24F2O4 and a molecular weight of 378.42 g/mol. Its IUPAC name is 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID18623941
Molecular FormulaC21H24F2O4
Molecular Weight378.42 g/mol
Exact Mass378.16
IUPAC Name7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CCC1/C=C/C(=O)c1cc(F)ccc1F
InChIInChI=1S/C21H24F2O4/c22-15-9-10-18(23)17(13-15)20(25)12-8-14-7-11-19(24)16(14)5-3-1-2-4-6-21(26)27/h8-10,12-14,16H,1-7,11H2,(H,26,27)/b12-8+
InChIKeyNODZLVXFOGNKSH-XYOKQWHBSA-N
XLogP4.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,2S)-2-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70006548
7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005857
7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18624031
7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 54013049
7-[2-[(E)-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624004
7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005816
7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006393
7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006218
7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005649
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007533
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007526
7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70005957

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 18623941) is 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(=O)CCC1/C=C/C(=O)c1cc(F)ccc1F.
What is the InChIKey of 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NODZLVXFOGNKSH-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H24F2O4/c22-15-9-10-18(23)17(13-15)20(25)12-8-14-7-11-19(24)16(14)5-3-1-2-4-6-21(26)27/h8-10,12-14,16H,1-7,11H2,(H,26,27)/b12-8+.
What are the key properties of 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 378.42 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18623941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).