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

C23H22F2N2O3 — CID 110277196

IUPAC(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCCC2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)14-13-26-11-1-2-12-26/h3-10,20,28H,1-2,11-14H2/b21-19+
InChIKeyCLQBGNUVTFGNNN-XUTLUUPISA-N
MW412.44 g/mol
LogP3.48
Rot. Bonds5

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

(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277196) has the molecular formula C23H22F2N2O3 and a molecular weight of 412.44 g/mol. Its IUPAC name is (4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277196
Molecular FormulaC23H22F2N2O3
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCCC2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)14-13-26-11-1-2-12-26/h3-10,20,28H,1-2,11-14H2/b21-19+
InChIKeyCLQBGNUVTFGNNN-XUTLUUPISA-N
XLogP3.48
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277198
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277216
(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
CID 7305752
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 110277227
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1341719
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1322056
(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277243
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1277981
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447507
5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3734352
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277120

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277196) is (4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCCC2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1.
What is the InChIKey of (4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is CLQBGNUVTFGNNN-XUTLUUPISA-N. The full InChI is InChI=1S/C23H22F2N2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)14-13-26-11-1-2-12-26/h3-10,20,28H,1-2,11-14H2/b21-19+.
What are the key properties of (4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 412.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).