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

C22H28F3NO4 — CID 22394739

IUPAC7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1/C=C/C(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO4/c23-22(24,25)17-7-5-6-16(14-17)15-19(27)11-9-18-10-12-20(28)26(18)13-4-2-1-3-8-21(29)30/h5-7,9,11,14,18-19,27H,1-4,8,10,12-13,15H2,(H,29,30)/b11-9+
InChIKeyBODQJJXRLLGDOE-PKNBQFBNSA-N
MW427.46 g/mol
LogP4.19
Rot. Bonds11

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

7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 22394739) has the molecular formula C22H28F3NO4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID22394739
Molecular FormulaC22H28F3NO4
Molecular Weight427.46 g/mol
Exact Mass427.20
IUPAC Name7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1/C=C/C(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO4/c23-22(24,25)17-7-5-6-16(14-17)15-19(27)11-9-18-10-12-20(28)26(18)13-4-2-1-3-8-21(29)30/h5-7,9,11,14,18-19,27H,1-4,8,10,12-13,15H2,(H,29,30)/b11-9+
InChIKeyBODQJJXRLLGDOE-PKNBQFBNSA-N
XLogP4.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 22394739) is 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC1/C=C/C(O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is BODQJJXRLLGDOE-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H28F3NO4/c23-22(24,25)17-7-5-6-16(14-17)15-19(27)11-9-18-10-12-20(28)26(18)13-4-2-1-3-8-21(29)30/h5-7,9,11,14,18-19,27H,1-4,8,10,12-13,15H2,(H,29,30)/b11-9+.
What are the key properties of 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 22394739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).