(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C18H13FN2O5 — CID 110277012

IUPAC(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN2O5/c1-20-15(10-4-8-13(9-5-10)21(25)26)14(17(23)18(20)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,22H,1H3/b16-14+
InChIKeyLDVBKYUXQSNYQY-JQIJEIRASA-N
MW356.31 g/mol
LogP2.79
Rot. Bonds3

About (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 110277012) has the molecular formula C18H13FN2O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID110277012
Molecular FormulaC18H13FN2O5
Molecular Weight356.31 g/mol
Exact Mass356.08
IUPAC Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN2O5/c1-20-15(10-4-8-13(9-5-10)21(25)26)14(17(23)18(20)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,22H,1H3/b16-14+
InChIKeyLDVBKYUXQSNYQY-JQIJEIRASA-N
XLogP2.79
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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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Related Compounds

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1116551
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98333695
(4Z)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 5349243
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 845548
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5349002
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323383
6-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2881762
(5S)-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 41069922
(5R)-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 41069920
(4E,5S)-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98325838
5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3797213

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 110277012) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is LDVBKYUXQSNYQY-JQIJEIRASA-N. The full InChI is InChI=1S/C18H13FN2O5/c1-20-15(10-4-8-13(9-5-10)21(25)26)14(17(23)18(20)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,22H,1H3/b16-14+.
What are the key properties of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 356.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).