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

C21H25FO4 — CID 70005857

IUPAC7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=CC(=O)c1cccc(F)c1
InChIInChI=1S/C21H25FO4/c22-17-7-5-6-16(14-17)19(23)12-10-15-11-13-20(24)18(15)8-3-1-2-4-9-21(25)26/h5-7,10,12,14-15,18H,1-4,8-9,11,13H2,(H,25,26)/t15-,18+/m1/s1
InChIKeyAHDVQLXCMSYUCE-QAPCUYQASA-N
MW360.43 g/mol
LogP4.59
Rot. Bonds10

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

7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 70005857) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID70005857
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Name7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=CC(=O)c1cccc(F)c1
InChIInChI=1S/C21H25FO4/c22-17-7-5-6-16(14-17)19(23)12-10-15-11-13-20(24)18(15)8-3-1-2-4-9-21(25)26/h5-7,10,12,14-15,18H,1-4,8-9,11,13H2,(H,25,26)/t15-,18+/m1/s1
InChIKeyAHDVQLXCMSYUCE-QAPCUYQASA-N
XLogP4.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.59
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-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18623941
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-[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-[(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
7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006218
7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006393
7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 73454004
7-[2-oxo-5-[(E)-2-(4-propylphenyl)ethenyl]cyclopentyl]heptanoic acid
CID 18624017

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 70005857) is 7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=CC(=O)c1cccc(F)c1.
What is the InChIKey of 7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is AHDVQLXCMSYUCE-QAPCUYQASA-N. The full InChI is InChI=1S/C21H25FO4/c22-17-7-5-6-16(14-17)19(23)12-10-15-11-13-20(24)18(15)8-3-1-2-4-9-21(25)26/h5-7,10,12,14-15,18H,1-4,8-9,11,13H2,(H,25,26)/t15-,18+/m1/s1.
What are the key properties of 7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 360.43 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70005857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).