5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C23H20FN3O3 — CID 2889474

IUPAC5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2cccc(F)c2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H20FN3O3/c24-18-9-4-8-17(14-18)20-19(21(28)16-6-2-1-3-7-16)22(29)23(30)27(20)12-5-11-26-13-10-25-15-26/h1-4,6-10,13-15,20,28H,5,11-12H2
InChIKeyVQCZYUAXZRTMQQ-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.53
Rot. Bonds6

About 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 2889474) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID2889474
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2cccc(F)c2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H20FN3O3/c24-18-9-4-8-17(14-18)20-19(21(28)16-6-2-1-3-7-16)22(29)23(30)27(20)12-5-11-26-13-10-25-15-26/h1-4,6-10,13-15,20,28H,5,11-12H2
InChIKeyVQCZYUAXZRTMQQ-UHFFFAOYSA-N
XLogP3.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 2889474) is 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2cccc(F)c2)C1=C(O)c1ccccc1.
What is the InChIKey of 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is VQCZYUAXZRTMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c24-18-9-4-8-17(14-18)20-19(21(28)16-6-2-1-3-7-16)22(29)23(30)27(20)12-5-11-26-13-10-25-15-26/h1-4,6-10,13-15,20,28H,5,11-12H2.
What are the key properties of 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 405.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2889474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).