(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H18ClFN2O3 — CID 108592322

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccc(F)cc2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClFN2O3/c25-18-7-5-16(6-8-18)22(29)20-21(17-2-1-12-27-14-17)28(24(31)23(20)30)13-11-15-3-9-19(26)10-4-15/h1-10,12,14,21,29H,11,13H2/b22-20-
InChIKeyGRQBPULAFOGJNI-XDOYNYLZSA-N
MW436.87 g/mol
LogP4.54
Rot. Bonds5

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108592322) has the molecular formula C24H18ClFN2O3 and a molecular weight of 436.87 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108592322
Molecular FormulaC24H18ClFN2O3
Molecular Weight436.87 g/mol
Exact Mass436.10
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccc(F)cc2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClFN2O3/c25-18-7-5-16(6-8-18)22(29)20-21(17-2-1-12-27-14-17)28(24(31)23(20)30)13-11-15-3-9-19(26)10-4-15/h1-10,12,14,21,29H,11,13H2/b22-20-
InChIKeyGRQBPULAFOGJNI-XDOYNYLZSA-N
XLogP4.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.54
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

(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108694893
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592295
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108599482
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631835
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5433252
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1015216
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592318
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3154131
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694995
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447536
2-[(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 7381824
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 2926319

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108592322) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccc(F)cc2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is GRQBPULAFOGJNI-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H18ClFN2O3/c25-18-7-5-16(6-8-18)22(29)20-21(17-2-1-12-27-14-17)28(24(31)23(20)30)13-11-15-3-9-19(26)10-4-15/h1-10,12,14,21,29H,11,13H2/b22-20-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 436.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).