5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one

C21H29F2NO — CID 142208351

IUPAC5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
SMILESCCCCCCCN1C(=O)CCC1/C=C/CCc1cc(F)cc(F)c1
InChIInChI=1S/C21H29F2NO/c1-2-3-4-5-8-13-24-20(11-12-21(24)25)10-7-6-9-17-14-18(22)16-19(23)15-17/h7,10,14-16,20H,2-6,8-9,11-13H2,1H3/b10-7+
InChIKeyUCSVFDWOQWLXIG-JXMROGBWSA-N
MW349.47 g/mol
LogP5.41
Rot. Bonds10

About 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one

5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one (PubChem CID 142208351) has the molecular formula C21H29F2NO and a molecular weight of 349.47 g/mol. Its IUPAC name is 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
PubChem CID142208351
Molecular FormulaC21H29F2NO
Molecular Weight349.47 g/mol
Exact Mass349.22
IUPAC Name5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
SMILESCCCCCCCN1C(=O)CCC1/C=C/CCc1cc(F)cc(F)c1
InChIInChI=1S/C21H29F2NO/c1-2-3-4-5-8-13-24-20(11-12-21(24)25)10-7-6-9-17-14-18(22)16-19(23)15-17/h7,10,14-16,20H,2-6,8-9,11-13H2,1H3/b10-7+
InChIKeyUCSVFDWOQWLXIG-JXMROGBWSA-N
XLogP5.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione
CID 142208434
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
(5R)-1-butyl-5-[(E)-4-hydroxypent-1-enyl]pyrrolidin-2-one;ethane
CID 162036909
5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid
CID 10088924
4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 142840942
5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one
CID 142208539
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-2-methylheptanoic acid
CID 22770548
1-[(5-butylthiophen-2-yl)methyl]-2-[(E)-4-(4-fluorophenyl)but-1-enyl]-5-methylidenepyrrolidine
CID 142208596
ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 142802474
2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 142665682
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one?
The IUPAC name of 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one (CID 142208351) is 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one.
What is the SMILES notation for 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one?
The canonical SMILES for 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one is CCCCCCCN1C(=O)CCC1/C=C/CCc1cc(F)cc(F)c1.
What is the InChIKey of 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one?
The InChIKey is UCSVFDWOQWLXIG-JXMROGBWSA-N. The full InChI is InChI=1S/C21H29F2NO/c1-2-3-4-5-8-13-24-20(11-12-21(24)25)10-7-6-9-17-14-18(22)16-19(23)15-17/h7,10,14-16,20H,2-6,8-9,11-13H2,1H3/b10-7+.
What are the key properties of 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one?
5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one has a molecular weight of 349.47 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one is sourced from PubChem (CID 142208351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).