(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione

C20H17FN2O5 — CID 108645896

IUPAC(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1F
InChIInChI=1S/C20H17FN2O5/c1-2-11-22-17(14-5-3-4-6-15(14)21)16(19(25)20(22)26)18(24)12-7-9-13(10-8-12)23(27)28/h3-10,17,24H,2,11H2,1H3/b18-16+
InChIKeyNZGHLPAQDZBHEY-FBMGVBCBSA-N
MW384.36 g/mol
LogP3.57
Rot. Bonds5

About (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108645896) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108645896
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1F
InChIInChI=1S/C20H17FN2O5/c1-2-11-22-17(14-5-3-4-6-15(14)21)16(19(25)20(22)26)18(24)12-7-9-13(10-8-12)23(27)28/h3-10,17,24H,2,11H2,1H3/b18-16+
InChIKeyNZGHLPAQDZBHEY-FBMGVBCBSA-N
XLogP3.57
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.57
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

(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98067211
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637513
2-[2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 3769575
2-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 40907050
(5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 1372884
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621112
(4E)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108645823
(4E)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652110
(5S)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7368325
5-(2-fluorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2875935
(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41040329
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 124523612

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 108645896) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1F.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is NZGHLPAQDZBHEY-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H17FN2O5/c1-2-11-22-17(14-5-3-4-6-15(14)21)16(19(25)20(22)26)18(24)12-7-9-13(10-8-12)23(27)28/h3-10,17,24H,2,11H2,1H3/b18-16+.
What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 384.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108645896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).