2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

C21H26F3NO5 — CID 10159697

IUPAC2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESO=C(O)COCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO5/c22-21(23,24)16-5-3-4-15(12-16)13-18(26)8-6-17-7-9-19(27)25(17)10-1-2-11-30-14-20(28)29/h3-6,8,12,17-18,26H,1-2,7,9-11,13-14H2,(H,28,29)/b8-6+/t17-,18+/m0/s1
InChIKeyMVSJYHSXLYISPF-JFDVKVQISA-N
MW429.44 g/mol
LogP3.04
Rot. Bonds11

About 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (PubChem CID 10159697) has the molecular formula C21H26F3NO5 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
PubChem CID10159697
Molecular FormulaC21H26F3NO5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Name2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESO=C(O)COCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO5/c22-21(23,24)16-5-3-4-15(12-16)13-18(26)8-6-17-7-9-19(27)25(17)10-1-2-11-30-14-20(28)29/h3-6,8,12,17-18,26H,1-2,7,9-11,13-14H2,(H,28,29)/b8-6+/t17-,18+/m0/s1
InChIKeyMVSJYHSXLYISPF-JFDVKVQISA-N
XLogP3.04
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (CID 10159697) is 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is O=C(O)COCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The InChIKey is MVSJYHSXLYISPF-JFDVKVQISA-N. The full InChI is InChI=1S/C21H26F3NO5/c22-21(23,24)16-5-3-4-15(12-16)13-18(26)8-6-17-7-9-19(27)25(17)10-1-2-11-30-14-20(28)29/h3-6,8,12,17-18,26H,1-2,7,9-11,13-14H2,(H,28,29)/b8-6+/t17-,18+/m0/s1.
What are the key properties of 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid has a molecular weight of 429.44 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is sourced from PubChem (CID 10159697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).