7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

C27H30O4 — CID 18624052

IUPAC7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CCC1/C=C/c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H30O4/c28-25-19-18-21(24(25)10-6-1-2-7-11-26(29)30)15-12-20-13-16-23(17-14-20)27(31)22-8-4-3-5-9-22/h3-5,8-9,12-17,21,24H,1-2,6-7,10-11,18-19H2,(H,29,30)/b15-12+
InChIKeyHZHAKZPNBJVJEU-NTCAYCPXSA-N
MW418.53 g/mol
LogP5.95
Rot. Bonds11

About 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 18624052) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID18624052
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CCC1/C=C/c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H30O4/c28-25-19-18-21(24(25)10-6-1-2-7-11-26(29)30)15-12-20-13-16-23(17-14-20)27(31)22-8-4-3-5-9-22/h3-5,8-9,12-17,21,24H,1-2,6-7,10-11,18-19H2,(H,29,30)/b15-12+
InChIKeyHZHAKZPNBJVJEU-NTCAYCPXSA-N
XLogP5.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70004254
7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70005957
7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006393
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
6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid
CID 22977926
7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233
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-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (CID 18624052) is 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(=O)CCC1/C=C/c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is HZHAKZPNBJVJEU-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H30O4/c28-25-19-18-21(24(25)10-6-1-2-7-11-26(29)30)15-12-20-13-16-23(17-14-20)27(31)22-8-4-3-5-9-22/h3-5,8-9,12-17,21,24H,1-2,6-7,10-11,18-19H2,(H,29,30)/b15-12+.
What are the key properties of 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 418.53 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18624052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).