(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione

C19H16INO3 — CID 5336851

IUPAC(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(I)cc2)cc1
InChIInChI=1S/C19H16INO3/c1-11-3-5-13(6-4-11)17(22)15-16(21(2)19(24)18(15)23)12-7-9-14(20)10-8-12/h3-10,16,22H,1-2H3/b17-15+
InChIKeyLPGOOTUCNXJVEF-BMRADRMJSA-N
MW433.25 g/mol
LogP3.65
Rot. Bonds2

About (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione (PubChem CID 5336851) has the molecular formula C19H16INO3 and a molecular weight of 433.25 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione
PubChem CID5336851
Molecular FormulaC19H16INO3
Molecular Weight433.25 g/mol
Exact Mass433.02
IUPAC Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(I)cc2)cc1
InChIInChI=1S/C19H16INO3/c1-11-3-5-13(6-4-11)17(22)15-16(21(2)19(24)18(15)23)12-7-9-14(20)10-8-12/h3-10,16,22H,1-2H3/b17-15+
InChIKeyLPGOOTUCNXJVEF-BMRADRMJSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione
CID 19590717
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 790674
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98317871
(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 5440903
(5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 1102556
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 1117300
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 845548
4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 2868090
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 6745167
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98328943
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 19590620

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione (CID 5336851) is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(I)cc2)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione?
The InChIKey is LPGOOTUCNXJVEF-BMRADRMJSA-N. The full InChI is InChI=1S/C19H16INO3/c1-11-3-5-13(6-4-11)17(22)15-16(21(2)19(24)18(15)23)12-7-9-14(20)10-8-12/h3-10,16,22H,1-2H3/b17-15+.
What are the key properties of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione has a molecular weight of 433.25 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 5336851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).