(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione

C25H20BrNO3 — CID 98166707

IUPAC(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrNO3/c1-15-3-7-18(8-4-15)23(28)21-22(17-9-11-19(26)12-10-17)27(25(30)24(21)29)20-13-5-16(2)6-14-20/h3-14,22,28H,1-2H3/b23-21+/t22-/m0/s1
InChIKeyOHZSTCRZCLQIST-MOBKVPTQSA-N
MW462.34 g/mol
LogP5.69
Rot. Bonds3

About (4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 98166707) has the molecular formula C25H20BrNO3 and a molecular weight of 462.34 g/mol. Its IUPAC name is (4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID98166707
Molecular FormulaC25H20BrNO3
Molecular Weight462.34 g/mol
Exact Mass461.06
IUPAC Name(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrNO3/c1-15-3-7-18(8-4-15)23(28)21-22(17-9-11-19(26)12-10-17)27(25(30)24(21)29)20-13-5-16(2)6-14-20/h3-14,22,28H,1-2H3/b23-21+/t22-/m0/s1
InChIKeyOHZSTCRZCLQIST-MOBKVPTQSA-N
XLogP5.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 55.69
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-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 1121101
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797
(4E,5S)-1,5-bis(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166339
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6081407
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511
3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166284
4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166344
(4E,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5442055
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579396
(4E)-1,5-bis(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 6222515
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40929434
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione (CID 98166707) is (4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OHZSTCRZCLQIST-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H20BrNO3/c1-15-3-7-18(8-4-15)23(28)21-22(17-9-11-19(26)12-10-17)27(25(30)24(21)29)20-13-5-16(2)6-14-20/h3-14,22,28H,1-2H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 462.34 g/mol, XLogP of 5.69, 3 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-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98166707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).