ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

C24H32F3NO4 — CID 10072713

IUPACethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1/C=C/C(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H32F3NO4/c1-2-32-23(31)10-5-3-4-6-15-28-20(12-14-22(28)30)11-13-21(29)17-18-8-7-9-19(16-18)24(25,26)27/h7-9,11,13,16,20-21,29H,2-6,10,12,14-15,17H2,1H3/b13-11+
InChIKeyGJEVCPDXEKFCRA-ACCUITESSA-N
MW455.52 g/mol
LogP4.67
Rot. Bonds12

About ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 10072713) has the molecular formula C24H32F3NO4 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID10072713
Molecular FormulaC24H32F3NO4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Nameethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1/C=C/C(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H32F3NO4/c1-2-32-23(31)10-5-3-4-6-15-28-20(12-14-22(28)30)11-13-21(29)17-18-8-7-9-19(16-18)24(25,26)27/h7-9,11,13,16,20-21,29H,2-6,10,12,14-15,17H2,1H3/b13-11+
InChIKeyGJEVCPDXEKFCRA-ACCUITESSA-N
XLogP4.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10319835
7-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10431288
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 11744126
7-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 9820333
7-((S)-2-((R)-3-hydroxy-4-(3-(trifluoromethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 10113454
2-(4-((R)-2-((S,E)-3-hydroxy-4-(3-(trifluoromethyl)phenyl)but-1-enyl)-5-oxopyrrolidin-1-yl)butoxy)acetic acid
CID 10159697
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 10202765
2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 10271903
3-(3-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl)propyl)benzoic acid
CID 11337781
7-{(2R)-2-[(1E)-3-hydroxy-3-(1-phenylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl}heptanoic acid
CID 11696697
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-heptanoic acid
CID 11742697
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 12002526

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 10072713) is ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CCC1/C=C/C(O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is GJEVCPDXEKFCRA-ACCUITESSA-N. The full InChI is InChI=1S/C24H32F3NO4/c1-2-32-23(31)10-5-3-4-6-15-28-20(12-14-22(28)30)11-13-21(29)17-18-8-7-9-19(16-18)24(25,26)27/h7-9,11,13,16,20-21,29H,2-6,10,12,14-15,17H2,1H3/b13-11+.
What are the key properties of ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 455.52 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 10072713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).