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

C23H13Cl2F2NO3 — CID 154071962

IUPAC5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H13Cl2F2NO3/c24-14-5-1-12(2-6-14)20-19(21(29)13-3-7-15(25)8-4-13)22(30)23(31)28(20)16-9-10-17(26)18(27)11-16/h1-11,20,29H
InChIKeyDKMPSXYIBHYRFZ-UHFFFAOYSA-N
MW460.26 g/mol
LogP5.90
Rot. Bonds3

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

5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione (PubChem CID 154071962) has the molecular formula C23H13Cl2F2NO3 and a molecular weight of 460.26 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
PubChem CID154071962
Molecular FormulaC23H13Cl2F2NO3
Molecular Weight460.26 g/mol
Exact Mass459.02
IUPAC Name5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H13Cl2F2NO3/c24-14-5-1-12(2-6-14)20-19(21(29)13-3-7-15(25)8-4-13)22(30)23(31)28(20)16-9-10-17(26)18(27)11-16/h1-11,20,29H
InChIKeyDKMPSXYIBHYRFZ-UHFFFAOYSA-N
XLogP5.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.26
LogP ≤ 55.90
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)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600782
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600008
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605127
4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605123
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600763
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593278
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638005
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632354
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600787
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 6008757
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6751994

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione (CID 154071962) is 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is DKMPSXYIBHYRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F2NO3/c24-14-5-1-12(2-6-14)20-19(21(29)13-3-7-15(25)8-4-13)22(30)23(31)28(20)16-9-10-17(26)18(27)11-16/h1-11,20,29H.
What are the key properties of 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 460.26 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 154071962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).