(3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one

C23H16N2O3 — CID 5286775

IUPAC(3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C23H16N2O3/c26-23-19(15-17-11-13-21(14-12-17)25(27)28)16-22(18-7-3-1-4-8-18)24(23)20-9-5-2-6-10-20/h1-16H/b19-15+
InChIKeySVFZZGMEUFFNTC-XDJHFCHBSA-N
MW368.39 g/mol
LogP5.07
Rot. Bonds4

About (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one

(3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one (PubChem CID 5286775) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one
PubChem CID5286775
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name(3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C23H16N2O3/c26-23-19(15-17-11-13-21(14-12-17)25(27)28)16-22(18-7-3-1-4-8-18)24(23)20-9-5-2-6-10-20/h1-16H/b19-15+
InChIKeySVFZZGMEUFFNTC-XDJHFCHBSA-N
XLogP5.07
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one?
The IUPAC name of (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one (CID 5286775) is (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one.
What is the SMILES notation for (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one?
The canonical SMILES for (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one?
The InChIKey is SVFZZGMEUFFNTC-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H16N2O3/c26-23-19(15-17-11-13-21(14-12-17)25(27)28)16-22(18-7-3-1-4-8-18)24(23)20-9-5-2-6-10-20/h1-16H/b19-15+.
What are the key properties of (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one?
(3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one has a molecular weight of 368.39 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-nitrophenyl)methylidene]-1,5-diphenylpyrrol-2-one is sourced from PubChem (CID 5286775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).