ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate

C22H29FO3 — CID 10269914

IUPACethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)CCC1/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H29FO3/c1-2-26-22(25)8-6-4-3-5-7-20-18(13-16-21(20)24)12-9-17-10-14-19(23)15-11-17/h9-12,14-15,18,20H,2-8,13,16H2,1H3/b12-9+
InChIKeyLJRKQYJDVZLMQQ-FMIVXFBMSA-N
MW360.47 g/mol
LogP5.34
Rot. Bonds10

About ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate

ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate (PubChem CID 10269914) has the molecular formula C22H29FO3 and a molecular weight of 360.47 g/mol. Its IUPAC name is ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate
PubChem CID10269914
Molecular FormulaC22H29FO3
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Nameethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)CCC1/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H29FO3/c1-2-26-22(25)8-6-4-3-5-7-20-18(13-16-21(20)24)12-9-17-10-14-19(23)15-11-17/h9-12,14-15,18,20H,2-8,13,16H2,1H3/b12-9+
InChIKeyLJRKQYJDVZLMQQ-FMIVXFBMSA-N
XLogP5.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate (CID 10269914) is ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate is CCOC(=O)CCCCCCC1C(=O)CCC1/C=C/c1ccc(F)cc1.
What is the InChIKey of ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is LJRKQYJDVZLMQQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H29FO3/c1-2-26-22(25)8-6-4-3-5-7-20-18(13-16-21(20)24)12-9-17-10-14-19(23)15-11-17/h9-12,14-15,18,20H,2-8,13,16H2,1H3/b12-9+.
What are the key properties of ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate?
ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 360.47 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 10269914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).