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

C23H17ClN2O3 — CID 3379652

IUPAC1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)C(c2ccncc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O3/c24-18-8-6-17(7-9-18)21(27)19-20(16-10-12-25-13-11-16)26(23(29)22(19)28)14-15-4-2-1-3-5-15/h1-13,20,27H,14H2
InChIKeyBMEVGJZWZQFRSM-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.36
Rot. Bonds4

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

1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 3379652) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID3379652
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)C(c2ccncc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O3/c24-18-8-6-17(7-9-18)21(27)19-20(16-10-12-25-13-11-16)26(23(29)22(19)28)14-15-4-2-1-3-5-15/h1-13,20,27H,14H2
InChIKeyBMEVGJZWZQFRSM-UHFFFAOYSA-N
XLogP4.36
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.36
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

5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 4167939
(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345532
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-chlorophenyl)methyl]pyrrolidine-2,3-dione
CID 6236425
(4Z)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6050720
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130663
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108578298
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5433252
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1015216
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640954
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599308
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600405

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 3379652) is 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccc2)C(c2ccncc2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is BMEVGJZWZQFRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c24-18-8-6-17(7-9-18)21(27)19-20(16-10-12-25-13-11-16)26(23(29)22(19)28)14-15-4-2-1-3-5-15/h1-13,20,27H,14H2.
What are the key properties of 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 404.85 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3379652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).