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

C28H25ClFNO4 — CID 108721668

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2CCc2ccc(F)cc2)c1
InChIInChI=1S/C28H25ClFNO4/c1-17(2)35-23-8-4-5-19(16-23)25-24(26(32)20-6-3-7-21(29)15-20)27(33)28(34)31(25)14-13-18-9-11-22(30)12-10-18/h3-12,15-17,25,32H,13-14H2,1-2H3/b26-24-
InChIKeyILSLEJRSOZORCQ-LCUIJRPUSA-N
MW493.96 g/mol
LogP5.93
Rot. Bonds7

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721668) has the molecular formula C28H25ClFNO4 and a molecular weight of 493.96 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108721668
Molecular FormulaC28H25ClFNO4
Molecular Weight493.96 g/mol
Exact Mass493.15
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2CCc2ccc(F)cc2)c1
InChIInChI=1S/C28H25ClFNO4/c1-17(2)35-23-8-4-5-19(16-23)25-24(26(32)20-6-3-7-21(29)15-20)27(33)28(34)31(25)14-13-18-9-11-22(30)12-10-18/h3-12,15-17,25,32H,13-14H2,1-2H3/b26-24-
InChIKeyILSLEJRSOZORCQ-LCUIJRPUSA-N
XLogP5.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721665
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721637
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586573
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621640
(4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720902
4-[[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689521
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621644
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613074
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721503
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108599477
5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3398018
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644202

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721668) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CC(C)Oc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2CCc2ccc(F)cc2)c1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ILSLEJRSOZORCQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H25ClFNO4/c1-17(2)35-23-8-4-5-19(16-23)25-24(26(32)20-6-3-7-21(29)15-20)27(33)28(34)31(25)14-13-18-9-11-22(30)12-10-18/h3-12,15-17,25,32H,13-14H2,1-2H3/b26-24-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.96 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).