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

C23H15BrN2O5 — CID 6082849

IUPAC(4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C23H15BrN2O5/c24-16-7-4-8-18(13-16)25-20(14-9-11-17(12-10-14)26(30)31)19(22(28)23(25)29)21(27)15-5-2-1-3-6-15/h1-13,20,27H/b21-19+
InChIKeyDJCKFZMVARPDFG-XUTLUUPISA-N
MW479.29 g/mol
LogP4.98
Rot. Bonds4

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

(4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6082849) has the molecular formula C23H15BrN2O5 and a molecular weight of 479.29 g/mol. Its IUPAC name is (4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID6082849
Molecular FormulaC23H15BrN2O5
Molecular Weight479.29 g/mol
Exact Mass478.02
IUPAC Name(4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C23H15BrN2O5/c24-16-7-4-8-18(13-16)25-20(14-9-11-17(12-10-14)26(30)31)19(22(28)23(25)29)21(27)15-5-2-1-3-6-15/h1-13,20,27H/b21-19+
InChIKeyDJCKFZMVARPDFG-XUTLUUPISA-N
XLogP4.98
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 59051682
(5S)-1-(3-bromophenyl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41033553
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639041
(4E)-1,5-bis(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 6222515
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836
(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41038985
1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3750073
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98317819
(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41079277

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 6082849) is (4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Br)c2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is DJCKFZMVARPDFG-XUTLUUPISA-N. The full InChI is InChI=1S/C23H15BrN2O5/c24-16-7-4-8-18(13-16)25-20(14-9-11-17(12-10-14)26(30)31)19(22(28)23(25)29)21(27)15-5-2-1-3-6-15/h1-13,20,27H/b21-19+.
What are the key properties of (4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 479.29 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6082849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).