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

C25H19ClFNO3 — CID 1038390

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccccc2)[C@@H](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/t22-/m0/s1
InChIKeyHSWAJORGIOQCIW-QFIPXVFZSA-N
MW435.88 g/mol
LogP5.14
Rot. Bonds5

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

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 1038390) has the molecular formula C25H19ClFNO3 and a molecular weight of 435.88 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID1038390
Molecular FormulaC25H19ClFNO3
Molecular Weight435.88 g/mol
Exact Mass435.10
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccccc2)[C@@H](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/t22-/m0/s1
InChIKeyHSWAJORGIOQCIW-QFIPXVFZSA-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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Related Compounds

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842881
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-phenylphenyl)pyrrolidine-2,3-dione
CID 126842886
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842888
(4E)-5-(4-fluorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 5853416
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 126842859
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-iodo-4-methylphenyl)pyrrolidine-2,3-dione
CID 126842860
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 126842861
(4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842862
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 126842866
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 126842870
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842877
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842880

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 1038390) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(F)cc2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is HSWAJORGIOQCIW-QFIPXVFZSA-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/t22-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(5S)-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 (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1038390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).