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

C24H26BrNO3 — CID 3729340

IUPAC5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C24H26BrNO3/c1-3-4-5-6-15-26-21(17-11-13-19(25)14-12-17)20(23(28)24(26)29)22(27)18-9-7-16(2)8-10-18/h7-14,21,27H,3-6,15H2,1-2H3
InChIKeyZLDHVEISLBGZKA-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.76
Rot. Bonds7

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

5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3729340) has the molecular formula C24H26BrNO3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3729340
Molecular FormulaC24H26BrNO3
Molecular Weight456.38 g/mol
Exact Mass455.11
IUPAC Name5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C24H26BrNO3/c1-3-4-5-6-15-26-21(17-11-13-19(25)14-12-17)20(23(28)24(26)29)22(27)18-9-7-16(2)8-10-18/h7-14,21,27H,3-6,15H2,1-2H3
InChIKeyZLDHVEISLBGZKA-UHFFFAOYSA-N
XLogP5.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 46859409
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98328943
(4E,5R)-5-(4-bromophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98366832
6-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98338243
(5S)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 7388195
5-(4-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3740606
(5R)-5-(4-bromophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 124523573
(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
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98378908
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615958
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635028

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 3729340) is 5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)C1c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZLDHVEISLBGZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO3/c1-3-4-5-6-15-26-21(17-11-13-19(25)14-12-17)20(23(28)24(26)29)22(27)18-9-7-16(2)8-10-18/h7-14,21,27H,3-6,15H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 456.38 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3729340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).