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

C17H22FNO — CID 142208776

IUPAC5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)CCC1/C=C/CCc1ccc(F)cc1
InChIInChI=1S/C17H22FNO/c1-2-13-19-16(11-12-17(19)20)6-4-3-5-14-7-9-15(18)10-8-14/h4,6-10,16H,2-3,5,11-13H2,1H3/b6-4+
InChIKeyVGASNDOFSAUULX-GQCTYLIASA-N
MW275.37 g/mol
LogP3.72
Rot. Bonds6

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

5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one (PubChem CID 142208776) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one
PubChem CID142208776
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)CCC1/C=C/CCc1ccc(F)cc1
InChIInChI=1S/C17H22FNO/c1-2-13-19-16(11-12-17(19)20)6-4-3-5-14-7-9-15(18)10-8-14/h4,6-10,16H,2-3,5,11-13H2,1H3/b6-4+
InChIKeyVGASNDOFSAUULX-GQCTYLIASA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one?
The IUPAC name of 5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one (CID 142208776) is 5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one.
What is the SMILES notation for 5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one?
The canonical SMILES for 5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one is CCCN1C(=O)CCC1/C=C/CCc1ccc(F)cc1.
What is the InChIKey of 5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one?
The InChIKey is VGASNDOFSAUULX-GQCTYLIASA-N. The full InChI is InChI=1S/C17H22FNO/c1-2-13-19-16(11-12-17(19)20)6-4-3-5-14-7-9-15(18)10-8-14/h4,6-10,16H,2-3,5,11-13H2,1H3/b6-4+.
What are the key properties of 5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one?
5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one has a molecular weight of 275.37 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one is sourced from PubChem (CID 142208776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).