ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate

C23H28ClF3O3 — CID 57286869

IUPACethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)CCC1C=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H28ClF3O3/c1-2-30-22(29)8-6-4-3-5-7-18-17(12-14-21(18)28)11-9-16-10-13-20(24)19(15-16)23(25,26)27/h9-11,13,15,17-18H,2-8,12,14H2,1H3
InChIKeyIHBTULXJFPUQQO-UHFFFAOYSA-N
MW444.92 g/mol
LogP6.87
Rot. Bonds10

About ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate

ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate (PubChem CID 57286869) has the molecular formula C23H28ClF3O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate
PubChem CID57286869
Molecular FormulaC23H28ClF3O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Nameethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)CCC1C=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H28ClF3O3/c1-2-30-22(29)8-6-4-3-5-7-18-17(12-14-21(18)28)11-9-16-10-13-20(24)19(15-16)23(25,26)27/h9-11,13,15,17-18H,2-8,12,14H2,1H3
InChIKeyIHBTULXJFPUQQO-UHFFFAOYSA-N
XLogP6.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate (CID 57286869) is ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate is CCOC(=O)CCCCCCC1C(=O)CCC1C=Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is IHBTULXJFPUQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3O3/c1-2-30-22(29)8-6-4-3-5-7-18-17(12-14-21(18)28)11-9-16-10-13-20(24)19(15-16)23(25,26)27/h9-11,13,15,17-18H,2-8,12,14H2,1H3.
What are the key properties of ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate?
ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 444.92 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 57286869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).