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

C29H19ClFNO3 — CID 126842886

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(-c3ccccc3)cc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C29H19ClFNO3/c30-22-13-9-20(10-14-22)27(33)25-26(21-7-4-8-23(31)17-21)32(29(35)28(25)34)24-15-11-19(12-16-24)18-5-2-1-3-6-18/h1-17,26,33H/b27-25+
InChIKeyAHJGMAXXLMRVGM-IMVLJIQESA-N
MW483.93 g/mol
LogP6.77
Rot. Bonds4

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione (PubChem CID 126842886) has the molecular formula C29H19ClFNO3 and a molecular weight of 483.93 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione
PubChem CID126842886
Molecular FormulaC29H19ClFNO3
Molecular Weight483.93 g/mol
Exact Mass483.10
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(-c3ccccc3)cc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C29H19ClFNO3/c30-22-13-9-20(10-14-22)27(33)25-26(21-7-4-8-23(31)17-21)32(29(35)28(25)34)24-15-11-19(12-16-24)18-5-2-1-3-6-18/h1-17,26,33H/b27-25+
InChIKeyAHJGMAXXLMRVGM-IMVLJIQESA-N
XLogP6.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 56.77
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': '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-(4-phenylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione (CID 126842886) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(-c3ccccc3)cc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione?
The InChIKey is AHJGMAXXLMRVGM-IMVLJIQESA-N. The full InChI is InChI=1S/C29H19ClFNO3/c30-22-13-9-20(10-14-22)27(33)25-26(21-7-4-8-23(31)17-21)32(29(35)28(25)34)24-15-11-19(12-16-24)18-5-2-1-3-6-18/h1-17,26,33H/b27-25+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.93 g/mol, XLogP of 6.77, 4 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-(4-phenylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).