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

C23H14BrF2NO3 — CID 4051380

IUPAC4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2)C(c2cccc(F)c2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C23H14BrF2NO3/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
InChIKeyNSKAZVMFIHDPNY-UHFFFAOYSA-N
MW470.27 g/mol
LogP5.35
Rot. Bonds3

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

4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 4051380) has the molecular formula C23H14BrF2NO3 and a molecular weight of 470.27 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID4051380
Molecular FormulaC23H14BrF2NO3
Molecular Weight470.27 g/mol
Exact Mass469.01
IUPAC Name4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2)C(c2cccc(F)c2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C23H14BrF2NO3/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
InChIKeyNSKAZVMFIHDPNY-UHFFFAOYSA-N
XLogP5.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.27
LogP ≤ 55.35
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

(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 1349690
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 40995388
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618530
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108680080
(5S)-1-(3-bromophenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41056882
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601118
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647197
(4E,5S)-1,5-bis(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166339
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 4051380) is 4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2)C(c2cccc(F)c2)C1=C(O)c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is NSKAZVMFIHDPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF2NO3/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.
What are the key properties of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 470.27 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4051380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).