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

C25H19ClFNO3 — CID 23993349

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccccc2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFNO3/c26-19-10-6-18(7-11-19)23(29)21-22(17-8-12-20(27)13-9-17)28(25(31)24(21)30)15-14-16-4-2-1-3-5-16/h1-13,22,29H,14-15H2/b23-21-
InChIKeyHSWAJORGIOQCIW-LNVKXUELSA-N
MW435.88 g/mol
LogP5.14
Rot. Bonds5

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 23993349) has the molecular formula C25H19ClFNO3 and a molecular weight of 435.88 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID23993349
Molecular FormulaC25H19ClFNO3
Molecular Weight435.88 g/mol
Exact Mass435.10
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccccc2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFNO3/c26-19-10-6-18(7-11-19)23(29)21-22(17-8-12-20(27)13-9-17)28(25(31)24(21)30)15-14-16-4-2-1-3-5-16/h1-13,22,29H,14-15H2/b23-21-
InChIKeyHSWAJORGIOQCIW-LNVKXUELSA-N
XLogP5.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 55.14
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 (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 23993349) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccccc2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is HSWAJORGIOQCIW-LNVKXUELSA-N. The full InChI is InChI=1S/C25H19ClFNO3/c26-19-10-6-18(7-11-19)23(29)21-22(17-8-12-20(27)13-9-17)28(25(31)24(21)30)15-14-16-4-2-1-3-5-16/h1-13,22,29H,14-15H2/b23-21-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 435.88 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23993349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).