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

C21H30FNO — CID 142208621

IUPAC5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
SMILESCCCCCCCN1C(=O)CCC1/C=C/CCc1cccc(F)c1
InChIInChI=1S/C21H30FNO/c1-2-3-4-5-8-16-23-20(14-15-21(23)24)13-7-6-10-18-11-9-12-19(22)17-18/h7,9,11-13,17,20H,2-6,8,10,14-16H2,1H3/b13-7+
InChIKeyCTZLFOHUBXJIAL-NTUHNPAUSA-N
MW331.47 g/mol
LogP5.28
Rot. Bonds10

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

5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one (PubChem CID 142208621) has the molecular formula C21H30FNO and a molecular weight of 331.47 g/mol. Its IUPAC name is 5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
PubChem CID142208621
Molecular FormulaC21H30FNO
Molecular Weight331.47 g/mol
Exact Mass331.23
IUPAC Name5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
SMILESCCCCCCCN1C(=O)CCC1/C=C/CCc1cccc(F)c1
InChIInChI=1S/C21H30FNO/c1-2-3-4-5-8-16-23-20(14-15-21(23)24)13-7-6-10-18-11-9-12-19(22)17-18/h7,9,11-13,17,20H,2-6,8,10,14-16H2,1H3/b13-7+
InChIKeyCTZLFOHUBXJIAL-NTUHNPAUSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.47
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one?
The IUPAC name of 5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one (CID 142208621) is 5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one.
What is the SMILES notation for 5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one?
The canonical SMILES for 5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one is CCCCCCCN1C(=O)CCC1/C=C/CCc1cccc(F)c1.
What is the InChIKey of 5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one?
The InChIKey is CTZLFOHUBXJIAL-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H30FNO/c1-2-3-4-5-8-16-23-20(14-15-21(23)24)13-7-6-10-18-11-9-12-19(22)17-18/h7,9,11-13,17,20H,2-6,8,10,14-16H2,1H3/b13-7+.
What are the key properties of 5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one?
5-[(E)-4-(3-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one has a molecular weight of 331.47 g/mol, XLogP of 5.28, 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-fluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one is sourced from PubChem (CID 142208621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).