3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one

C24H17ClN2O3 — CID 6617559

IUPAC3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3)C=C2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H17ClN2O3/c1-16-7-12-21(15-22(16)27(29)30)26-23(18-5-3-2-4-6-18)14-19(24(26)28)13-17-8-10-20(25)11-9-17/h2-15H,1H3
InChIKeyZGQHSLSRFVUHQG-UHFFFAOYSA-N
MW416.86 g/mol
LogP6.03
Rot. Bonds4

About 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one

3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one (PubChem CID 6617559) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one
PubChem CID6617559
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3)C=C2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H17ClN2O3/c1-16-7-12-21(15-22(16)27(29)30)26-23(18-5-3-2-4-6-18)14-19(24(26)28)13-17-8-10-20(25)11-9-17/h2-15H,1H3
InChIKeyZGQHSLSRFVUHQG-UHFFFAOYSA-N
XLogP6.03
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 56.03
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 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one (CID 6617559) is 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one is Cc1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3)C=C2c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one?
The InChIKey is ZGQHSLSRFVUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c1-16-7-12-21(15-22(16)27(29)30)26-23(18-5-3-2-4-6-18)14-19(24(26)28)13-17-8-10-20(25)11-9-17/h2-15H,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one?
3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one has a molecular weight of 416.86 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one is sourced from PubChem (CID 6617559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).