(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

C22H14ClFN2O3 — CID 5436661

IUPAC(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClFN2O3/c23-15-8-4-14(5-9-15)20(27)18-19(13-6-10-16(24)11-7-13)26(22(29)21(18)28)17-3-1-2-12-25-17/h1-12,19,27H/b20-18+/t19-/m1/s1
InChIKeyWFCCPQAWPQCWMX-LFVOPCPISA-N
MW408.82 g/mol
LogP4.50
Rot. Bonds3

About (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 5436661) has the molecular formula C22H14ClFN2O3 and a molecular weight of 408.82 g/mol. Its IUPAC name is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID5436661
Molecular FormulaC22H14ClFN2O3
Molecular Weight408.82 g/mol
Exact Mass408.07
IUPAC Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClFN2O3/c23-15-8-4-14(5-9-15)20(27)18-19(13-6-10-16(24)11-7-13)26(22(29)21(18)28)17-3-1-2-12-25-17/h1-12,19,27H/b20-18+/t19-/m1/s1
InChIKeyWFCCPQAWPQCWMX-LFVOPCPISA-N
XLogP4.50
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 54.50
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

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122182
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323331
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate
CID 23794178
(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6614127
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5451270
(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600256
(5S)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106628
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627059
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453316
5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 2950285

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 5436661) is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is WFCCPQAWPQCWMX-LFVOPCPISA-N. The full InChI is InChI=1S/C22H14ClFN2O3/c23-15-8-4-14(5-9-15)20(27)18-19(13-6-10-16(24)11-7-13)26(22(29)21(18)28)17-3-1-2-12-25-17/h1-12,19,27H/b20-18+/t19-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 408.82 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 5436661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).