(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione

C20H17FN2O6 — CID 46497739

IUPAC(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCO)C(c2ccc(F)cc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17FN2O6/c21-14-6-2-12(3-7-14)17-16(19(26)20(27)22(17)10-1-11-24)18(25)13-4-8-15(9-5-13)23(28)29/h2-9,17,24-25H,1,10-11H2/b18-16-
InChIKeyAQZOAIZJANBGCU-VLGSPTGOSA-N
MW400.36 g/mol
LogP2.54
Rot. Bonds6

About (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione

(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione (PubChem CID 46497739) has the molecular formula C20H17FN2O6 and a molecular weight of 400.36 g/mol. Its IUPAC name is (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
PubChem CID46497739
Molecular FormulaC20H17FN2O6
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCO)C(c2ccc(F)cc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17FN2O6/c21-14-6-2-12(3-7-14)17-16(19(26)20(27)22(17)10-1-11-24)18(25)13-4-8-15(9-5-13)23(28)29/h2-9,17,24-25H,1,10-11H2/b18-16-
InChIKeyAQZOAIZJANBGCU-VLGSPTGOSA-N
XLogP2.54
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione (CID 46497739) is (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCO)C(c2ccc(F)cc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The InChIKey is AQZOAIZJANBGCU-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H17FN2O6/c21-14-6-2-12(3-7-14)17-16(19(26)20(27)22(17)10-1-11-24)18(25)13-4-8-15(9-5-13)23(28)29/h2-9,17,24-25H,1,10-11H2/b18-16-.
What are the key properties of (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione has a molecular weight of 400.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 46497739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).