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

C24H18BrNO3 — CID 4315797

IUPAC5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H18BrNO3/c1-15-7-13-19(14-8-15)26-21(16-9-11-18(25)12-10-16)20(23(28)24(26)29)22(27)17-5-3-2-4-6-17/h2-14,21,27H,1H3
InChIKeyXPVJOZGNWYXKME-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.38
Rot. Bonds3

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

5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 4315797) has the molecular formula C24H18BrNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID4315797
Molecular FormulaC24H18BrNO3
Molecular Weight448.32 g/mol
Exact Mass447.05
IUPAC Name5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H18BrNO3/c1-15-7-13-19(14-8-15)26-21(16-9-11-18(25)12-10-16)20(23(28)24(26)29)22(27)17-5-3-2-4-6-17/h2-14,21,27H,1H3
InChIKeyXPVJOZGNWYXKME-UHFFFAOYSA-N
XLogP5.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.38
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,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98166707
(4E,5S)-1,5-bis(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166339
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 1121101
(4E,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5442055
4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166344
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115
(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40555889
3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166284
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579396
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 11842037

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione (CID 4315797) is 5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XPVJOZGNWYXKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO3/c1-15-7-13-19(14-8-15)26-21(16-9-11-18(25)12-10-16)20(23(28)24(26)29)22(27)17-5-3-2-4-6-17/h2-14,21,27H,1H3.
What are the key properties of 5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 448.32 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4315797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).