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

C23H16ClFN2O3 — CID 108645307

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2ccccc2F)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C23H16ClFN2O3/c24-15-7-5-6-14(12-15)21(28)19-20(17-9-1-2-10-18(17)25)27(23(30)22(19)29)13-16-8-3-4-11-26-16/h1-12,20,28H,13H2/b21-19-
InChIKeyHDUHSJKBSHXDFP-VZCXRCSSSA-N
MW422.84 g/mol
LogP4.50
Rot. Bonds4

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108645307) has the molecular formula C23H16ClFN2O3 and a molecular weight of 422.84 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108645307
Molecular FormulaC23H16ClFN2O3
Molecular Weight422.84 g/mol
Exact Mass422.08
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2ccccc2F)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C23H16ClFN2O3/c24-15-7-5-6-14(12-15)21(28)19-20(17-9-1-2-10-18(17)25)27(23(30)22(19)29)13-16-8-3-4-11-26-16/h1-12,20,28H,13H2/b21-19-
InChIKeyHDUHSJKBSHXDFP-VZCXRCSSSA-N
XLogP4.50
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.50
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-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645318
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645316
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645455
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645290
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576528
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108659974
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645334
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645321
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645343
(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600256
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600260
(4E,5S)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5456857

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108645307) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccn2)C(c2ccccc2F)/C1=C(/O)c1cccc(Cl)c1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is HDUHSJKBSHXDFP-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H16ClFN2O3/c24-15-7-5-6-14(12-15)21(28)19-20(17-9-1-2-10-18(17)25)27(23(30)22(19)29)13-16-8-3-4-11-26-16/h1-12,20,28H,13H2/b21-19-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 422.84 g/mol, XLogP of 4.50, 4 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]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).