ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate

C23H29F3O3 — CID 10158485

IUPACethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)CCC1/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H29F3O3/c1-2-29-22(28)11-6-4-3-5-10-20-18(14-15-21(20)27)13-12-17-8-7-9-19(16-17)23(24,25)26/h7-9,12-13,16,18,20H,2-6,10-11,14-15H2,1H3/b13-12+
InChIKeySRSPCTBITCTLNX-OUKQBFOZSA-N
MW410.48 g/mol
LogP6.22
Rot. Bonds10

About ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate

ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate (PubChem CID 10158485) has the molecular formula C23H29F3O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate
PubChem CID10158485
Molecular FormulaC23H29F3O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nameethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)CCC1/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H29F3O3/c1-2-29-22(28)11-6-4-3-5-10-20-18(14-15-21(20)27)13-12-17-8-7-9-19(16-17)23(24,25)26/h7-9,12-13,16,18,20H,2-6,10-11,14-15H2,1H3/b13-12+
InChIKeySRSPCTBITCTLNX-OUKQBFOZSA-N
XLogP6.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.22
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-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate (CID 10158485) is ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate is CCOC(=O)CCCCCCC1C(=O)CCC1/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate?
The InChIKey is SRSPCTBITCTLNX-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H29F3O3/c1-2-29-22(28)11-6-4-3-5-10-20-18(14-15-21(20)27)13-12-17-8-7-9-19(16-17)23(24,25)26/h7-9,12-13,16,18,20H,2-6,10-11,14-15H2,1H3/b13-12+.
What are the key properties of ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate?
ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate has a molecular weight of 410.48 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-oxo-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoate is sourced from PubChem (CID 10158485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).