(3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one

C24H18ClNO — CID 12776223

IUPAC(3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one
SMILESO=C1/C(=C/c2ccccc2)C=C(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C24H18ClNO/c25-22-13-11-20(12-14-22)23-16-21(15-18-7-3-1-4-8-18)24(27)26(23)17-19-9-5-2-6-10-19/h1-16H,17H2/b21-15+
InChIKeyCIRXWNHSGWBYGE-RCCKNPSSSA-N
MW371.87 g/mol
LogP5.81
Rot. Bonds4

About (3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one

(3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one (PubChem CID 12776223) has the molecular formula C24H18ClNO and a molecular weight of 371.87 g/mol. Its IUPAC name is (3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one
PubChem CID12776223
Molecular FormulaC24H18ClNO
Molecular Weight371.87 g/mol
Exact Mass371.11
IUPAC Name(3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one
SMILESO=C1/C(=C/c2ccccc2)C=C(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C24H18ClNO/c25-22-13-11-20(12-14-22)23-16-21(15-18-7-3-1-4-8-18)24(27)26(23)17-19-9-5-2-6-10-19/h1-16H,17H2/b21-15+
InChIKeyCIRXWNHSGWBYGE-RCCKNPSSSA-N
XLogP5.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.87
LogP ≤ 55.81
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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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one?
The IUPAC name of (3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one (CID 12776223) is (3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one?
The canonical SMILES for (3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one is O=C1/C(=C/c2ccccc2)C=C(c2ccc(Cl)cc2)N1Cc1ccccc1.
What is the InChIKey of (3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one?
The InChIKey is CIRXWNHSGWBYGE-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H18ClNO/c25-22-13-11-20(12-14-22)23-16-21(15-18-7-3-1-4-8-18)24(27)26(23)17-19-9-5-2-6-10-19/h1-16H,17H2/b21-15+.
What are the key properties of (3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one?
(3E)-1-benzyl-3-benzylidene-5-(4-chlorophenyl)pyrrol-2-one has a molecular weight of 371.87 g/mol, XLogP of 5.81, 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-(4-chlorophenyl)pyrrol-2-one is sourced from PubChem (CID 12776223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).