(3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one

C24H19NO — CID 5476544

IUPAC(3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one
SMILESO=C1/C(=C/c2ccccc2)C=C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C24H19NO/c26-24-22(16-19-10-4-1-5-11-19)17-23(21-14-8-3-9-15-21)25(24)18-20-12-6-2-7-13-20/h1-17H,18H2/b22-16+
InChIKeyIPXQLTKDYGPVNQ-CJLVFECKSA-N
MW337.42 g/mol
LogP5.15
Rot. Bonds4

About (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one

(3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one (PubChem CID 5476544) has the molecular formula C24H19NO and a molecular weight of 337.42 g/mol. Its IUPAC name is (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one
PubChem CID5476544
Molecular FormulaC24H19NO
Molecular Weight337.42 g/mol
Exact Mass337.15
IUPAC Name(3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one
SMILESO=C1/C(=C/c2ccccc2)C=C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C24H19NO/c26-24-22(16-19-10-4-1-5-11-19)17-23(21-14-8-3-9-15-21)25(24)18-20-12-6-2-7-13-20/h1-17H,18H2/b22-16+
InChIKeyIPXQLTKDYGPVNQ-CJLVFECKSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]pyrrol-2-one
CID 74927692
(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 21211101
(3E)-3-[(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-phenylethyl)pyrrol-2-one
CID 155815383
4-[2-[(3Z)-3-benzylidene-5-(4-chlorophenyl)-2-oxopyrrol-1-yl]ethyl]benzenesulfonamide
CID 164946349
(3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
CID 102072240
3-[(4-chlorophenyl)methylidene]-1-(4-fluorophenyl)-5-phenylpyrrol-2-one
CID 6617577
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one
CID 6620584
3-benzyl-5-[(4-fluorophenyl)methylidene]-2-phenylimidazol-4-one
CID 1047059
(3E)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 46495790
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one?
The IUPAC name of (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one (CID 5476544) is (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one?
The canonical SMILES for (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one is O=C1/C(=C/c2ccccc2)C=C(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one?
The InChIKey is IPXQLTKDYGPVNQ-CJLVFECKSA-N. The full InChI is InChI=1S/C24H19NO/c26-24-22(16-19-10-4-1-5-11-19)17-23(21-14-8-3-9-15-21)25(24)18-20-12-6-2-7-13-20/h1-17H,18H2/b22-16+.
What are the key properties of (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one?
(3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one has a molecular weight of 337.42 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one is sourced from PubChem (CID 5476544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).