(4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

C27H23FN2O3 — CID 108680314

IUPAC(4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(N3CCCC3)cc2)C(c2ccccc2F)/C1=C(\O)c1ccccc1
InChIInChI=1S/C27H23FN2O3/c28-22-11-5-4-10-21(22)24-23(25(31)18-8-2-1-3-9-18)26(32)27(33)30(24)20-14-12-19(13-15-20)29-16-6-7-17-29/h1-5,8-15,24,31H,6-7,16-17H2/b25-23+
InChIKeyBVNAKBPKFUXTDZ-WJTDDFOZSA-N
MW442.49 g/mol
LogP5.05
Rot. Bonds4

About (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108680314) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108680314
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name(4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(N3CCCC3)cc2)C(c2ccccc2F)/C1=C(\O)c1ccccc1
InChIInChI=1S/C27H23FN2O3/c28-22-11-5-4-10-21(22)24-23(25(31)18-8-2-1-3-9-18)26(32)27(33)30(24)20-14-12-19(13-15-20)29-16-6-7-17-29/h1-5,8-15,24,31H,6-7,16-17H2/b25-23+
InChIKeyBVNAKBPKFUXTDZ-WJTDDFOZSA-N
XLogP5.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Related Compounds

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108680316
1-(4-bromophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4890900
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108684509
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1106649
3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 40875505
(4Z)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108602832
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
(5S)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106628
3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1496416
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644910
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644652

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108680314) is (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(N3CCCC3)cc2)C(c2ccccc2F)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is BVNAKBPKFUXTDZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23FN2O3/c28-22-11-5-4-10-21(22)24-23(25(31)18-8-2-1-3-9-18)26(32)27(33)30(24)20-14-12-19(13-15-20)29-16-6-7-17-29/h1-5,8-15,24,31H,6-7,16-17H2/b25-23+.
What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 442.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).