(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione

C24H16ClFINO3 — CID 126842860

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1I
InChIInChI=1S/C24H16ClFINO3/c1-13-5-10-18(12-19(13)27)28-21(15-3-2-4-17(26)11-15)20(23(30)24(28)31)22(29)14-6-8-16(25)9-7-14/h2-12,21,29H,1H3/b22-20+
InChIKeyALEGMWLWAHKUMT-LSDHQDQOSA-N
MW547.75 g/mol
LogP6.02
Rot. Bonds3

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 126842860) has the molecular formula C24H16ClFINO3 and a molecular weight of 547.75 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID126842860
Molecular FormulaC24H16ClFINO3
Molecular Weight547.75 g/mol
Exact Mass546.98
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1I
InChIInChI=1S/C24H16ClFINO3/c1-13-5-10-18(12-19(13)27)28-21(15-3-2-4-17(26)11-15)20(23(30)24(28)31)22(29)14-6-8-16(25)9-7-14/h2-12,21,29H,1H3/b22-20+
InChIKeyALEGMWLWAHKUMT-LSDHQDQOSA-N
XLogP6.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 56.02
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione (CID 126842860) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1I.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ALEGMWLWAHKUMT-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H16ClFINO3/c1-13-5-10-18(12-19(13)27)28-21(15-3-2-4-17(26)11-15)20(23(30)24(28)31)22(29)14-6-8-16(25)9-7-14/h2-12,21,29H,1H3/b22-20+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 547.75 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).