ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate

C24H28F6O3 — CID 22977924

IUPACethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F6O3/c1-2-33-22(32)8-6-4-3-5-7-20-17(11-12-21(20)31)10-9-16-13-18(23(25,26)27)15-19(14-16)24(28,29)30/h9-10,13-15,17,20H,2-8,11-12H2,1H3/t17-,20+/m1/s1
InChIKeyKUSJFVWXLUFDFX-XLIONFOSSA-N
MW478.47 g/mol
LogP7.24
Rot. Bonds10

About ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate

ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate (PubChem CID 22977924) has the molecular formula C24H28F6O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate
PubChem CID22977924
Molecular FormulaC24H28F6O3
Molecular Weight478.47 g/mol
Exact Mass478.19
IUPAC Nameethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F6O3/c1-2-33-22(32)8-6-4-3-5-7-20-17(11-12-21(20)31)10-9-16-13-18(23(25,26)27)15-19(14-16)24(28,29)30/h9-10,13-15,17,20H,2-8,11-12H2,1H3/t17-,20+/m1/s1
InChIKeyKUSJFVWXLUFDFX-XLIONFOSSA-N
XLogP7.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 57.24
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-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate (CID 22977924) is ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate is CCOC(=O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is KUSJFVWXLUFDFX-XLIONFOSSA-N. The full InChI is InChI=1S/C24H28F6O3/c1-2-33-22(32)8-6-4-3-5-7-20-17(11-12-21(20)31)10-9-16-13-18(23(25,26)27)15-19(14-16)24(28,29)30/h9-10,13-15,17,20H,2-8,11-12H2,1H3/t17-,20+/m1/s1.
What are the key properties of ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate?
ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 478.47 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1S,2S)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22977924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).