3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione

C19H15NO2 — CID 54410030

IUPAC3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C(=Cc2ccccc2)C(=Cc2ccccc2)C1=O
InChIInChI=1S/C19H15NO2/c1-20-18(21)16(12-14-8-4-2-5-9-14)17(19(20)22)13-15-10-6-3-7-11-15/h2-13H,1H3
InChIKeyVTLPHSLIIYSYPV-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.15
Rot. Bonds2

About 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione

3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione (PubChem CID 54410030) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
PubChem CID54410030
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C(=Cc2ccccc2)C(=Cc2ccccc2)C1=O
InChIInChI=1S/C19H15NO2/c1-20-18(21)16(12-14-8-4-2-5-9-14)17(19(20)22)13-15-10-6-3-7-11-15/h2-13H,1H3
InChIKeyVTLPHSLIIYSYPV-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione (CID 54410030) is 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione is CN1C(=O)C(=Cc2ccccc2)C(=Cc2ccccc2)C1=O.
What is the InChIKey of 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione?
The InChIKey is VTLPHSLIIYSYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c1-20-18(21)16(12-14-8-4-2-5-9-14)17(19(20)22)13-15-10-6-3-7-11-15/h2-13H,1H3.
What are the key properties of 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione?
3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione has a molecular weight of 289.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 54410030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).