(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione

C18H13Br2NO3 — CID 5440903

IUPAC(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H13Br2NO3/c1-21-15(10-2-6-12(19)7-3-10)14(17(23)18(21)24)16(22)11-4-8-13(20)9-5-11/h2-9,15,22H,1H3/b16-14+/t15-/m0/s1
InChIKeyYLAVTRHDNKVZDL-IDTYTIONSA-N
MW451.11 g/mol
LogP4.26
Rot. Bonds2

About (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione

(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione (PubChem CID 5440903) has the molecular formula C18H13Br2NO3 and a molecular weight of 451.11 g/mol. Its IUPAC name is (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
PubChem CID5440903
Molecular FormulaC18H13Br2NO3
Molecular Weight451.11 g/mol
Exact Mass448.93
IUPAC Name(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H13Br2NO3/c1-21-15(10-2-6-12(19)7-3-10)14(17(23)18(21)24)16(22)11-4-8-13(20)9-5-11/h2-9,15,22H,1H3/b16-14+/t15-/m0/s1
InChIKeyYLAVTRHDNKVZDL-IDTYTIONSA-N
XLogP4.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.11
LogP ≤ 54.26
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

(5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 1102556
4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 2868090
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione
CID 19590717
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 24747065
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 1117299
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 1117300
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 790674
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione
CID 5336851
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98166707
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7403969
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1112523
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 845548

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione (CID 5440903) is (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione is CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The InChIKey is YLAVTRHDNKVZDL-IDTYTIONSA-N. The full InChI is InChI=1S/C18H13Br2NO3/c1-21-15(10-2-6-12(19)7-3-10)14(17(23)18(21)24)16(22)11-4-8-13(20)9-5-11/h2-9,15,22H,1H3/b16-14+/t15-/m0/s1.
What are the key properties of (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione has a molecular weight of 451.11 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 5440903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).