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

C23H14ClF2NO3 — CID 40995388

IUPAC(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2)[C@H](c2cccc(F)c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClF2NO3/c24-15-6-4-13(5-7-15)21(28)19-20(14-2-1-3-17(26)12-14)27(23(30)22(19)29)18-10-8-16(25)9-11-18/h1-12,20,28H/t20-/m1/s1
InChIKeyDNOPMMFDKDKMMA-HXUWFJFHSA-N
MW425.82 g/mol
LogP5.24
Rot. Bonds3

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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 40995388) has the molecular formula C23H14ClF2NO3 and a molecular weight of 425.82 g/mol. Its IUPAC name is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID40995388
Molecular FormulaC23H14ClF2NO3
Molecular Weight425.82 g/mol
Exact Mass425.06
IUPAC Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2)[C@H](c2cccc(F)c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClF2NO3/c24-15-6-4-13(5-7-15)21(28)19-20(14-2-1-3-17(26)12-14)27(23(30)22(19)29)18-10-8-16(25)9-11-18/h1-12,20,28H/t20-/m1/s1
InChIKeyDNOPMMFDKDKMMA-HXUWFJFHSA-N
XLogP5.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.82
LogP ≤ 55.24
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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647197
(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 1349690
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600008
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 4051380
(4Z)-1-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605075
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711733
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1372137
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6751994
4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 40873210

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 40995388) is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2cccc(F)c2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is DNOPMMFDKDKMMA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H14ClF2NO3/c24-15-6-4-13(5-7-15)21(28)19-20(14-2-1-3-17(26)12-14)27(23(30)22(19)29)18-10-8-16(25)9-11-18/h1-12,20,28H/t20-/m1/s1.
What are the key properties of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 425.82 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40995388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).