(3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one

C23H17NO2 — CID 5277449

IUPAC(3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one
SMILESO=C1NC(c2ccc(Oc3ccccc3)cc2)=C/C1=C\c1ccccc1
InChIInChI=1S/C23H17NO2/c25-23-19(15-17-7-3-1-4-8-17)16-22(24-23)18-11-13-21(14-12-18)26-20-9-5-2-6-10-20/h1-16H,(H,24,25)/b19-15+
InChIKeyZXHRXMLGMSVVFN-XDJHFCHBSA-N
MW339.39 g/mol
LogP5.03
Rot. Bonds4

About (3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one

(3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one (PubChem CID 5277449) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one
PubChem CID5277449
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name(3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one
SMILESO=C1NC(c2ccc(Oc3ccccc3)cc2)=C/C1=C\c1ccccc1
InChIInChI=1S/C23H17NO2/c25-23-19(15-17-7-3-1-4-8-17)16-22(24-23)18-11-13-21(14-12-18)26-20-9-5-2-6-10-20/h1-16H,(H,24,25)/b19-15+
InChIKeyZXHRXMLGMSVVFN-XDJHFCHBSA-N
XLogP5.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one?
The IUPAC name of (3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one (CID 5277449) is (3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one.
What is the SMILES notation for (3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one?
The canonical SMILES for (3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one is O=C1NC(c2ccc(Oc3ccccc3)cc2)=C/C1=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one?
The InChIKey is ZXHRXMLGMSVVFN-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H17NO2/c25-23-19(15-17-7-3-1-4-8-17)16-22(24-23)18-11-13-21(14-12-18)26-20-9-5-2-6-10-20/h1-16H,(H,24,25)/b19-15+.
What are the key properties of (3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one?
(3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one has a molecular weight of 339.39 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-5-(4-phenoxyphenyl)-1H-pyrrol-2-one is sourced from PubChem (CID 5277449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).