(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one

C18H16FNO — CID 135086172

IUPAC(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C18H16FNO/c19-17-8-6-14(7-9-17)12-16-10-11-20(18(16)21)13-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2/b16-12+
InChIKeyHQYPCQGPECVNIP-FOWTUZBSSA-N
MW281.33 g/mol
LogP3.64
Rot. Bonds3

About (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one

(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one (PubChem CID 135086172) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
PubChem CID135086172
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C18H16FNO/c19-17-8-6-14(7-9-17)12-16-10-11-20(18(16)21)13-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2/b16-12+
InChIKeyHQYPCQGPECVNIP-FOWTUZBSSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one
CID 175181387
(5E)-1-benzyl-5-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
CID 44817312
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
1-benzyl-4-[(4-fluorophenyl)methylidene]-3-methylpiperidine
CID 69121840
(5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11278827
3-benzyl-5-[(4-fluorophenyl)methylidene]-2-phenylimidazol-4-one
CID 1047059
(6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69470323
(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one
CID 110538840
2-[(4-fluorophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one
CID 3652278
5-benzyl-4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 86288547
7-benzyl-5,6-dihydro-1H-pyrrolo[2,3-c]azepine-4,8-dione
CID 10538869
(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6154754

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one (CID 135086172) is (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one is O=C1/C(=C/c2ccc(F)cc2)CCN1Cc1ccccc1.
What is the InChIKey of (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one?
The InChIKey is HQYPCQGPECVNIP-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H16FNO/c19-17-8-6-14(7-9-17)12-16-10-11-20(18(16)21)13-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2/b16-12+.
What are the key properties of (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one?
(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one has a molecular weight of 281.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one is sourced from PubChem (CID 135086172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).