(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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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).