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

C24H17BrFNO3 — CID 1120722

IUPAC(5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccc(F)c2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrFNO3/c25-18-11-9-16(10-12-18)22(28)20-21(17-7-4-8-19(26)13-17)27(24(30)23(20)29)14-15-5-2-1-3-6-15/h1-13,21,28H,14H2/t21-/m0/s1
InChIKeyAQXXECWWXBQDBM-NRFANRHFSA-N
MW466.31 g/mol
LogP5.21
Rot. Bonds4

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

(5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 1120722) has the molecular formula C24H17BrFNO3 and a molecular weight of 466.31 g/mol. Its IUPAC name is (5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID1120722
Molecular FormulaC24H17BrFNO3
Molecular Weight466.31 g/mol
Exact Mass465.04
IUPAC Name(5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccc(F)c2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrFNO3/c25-18-11-9-16(10-12-18)22(28)20-21(17-7-4-8-19(26)13-17)27(24(30)23(20)29)14-15-5-2-1-3-6-15/h1-13,21,28H,14H2/t21-/m0/s1
InChIKeyAQXXECWWXBQDBM-NRFANRHFSA-N
XLogP5.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.31
LogP ≤ 55.21
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)-1-benzyl-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 26771893
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694546
(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98166689
(5S)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1310601
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038258
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108694285
(5S)-1-benzyl-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7477953
1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3389486
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 4051380
1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3382072
3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 3140872
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (CID 1120722) is (5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccc(F)c2)C1=C(O)c1ccc(Br)cc1.
What is the InChIKey of (5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is AQXXECWWXBQDBM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17BrFNO3/c25-18-11-9-16(10-12-18)22(28)20-21(17-7-4-8-19(26)13-17)27(24(30)23(20)29)14-15-5-2-1-3-6-15/h1-13,21,28H,14H2/t21-/m0/s1.
What are the key properties of (5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
(5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 466.31 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1120722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).