(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione

C23H15BrClNO3 — CID 108638954

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccccc2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrClNO3/c24-16-8-6-15(7-9-16)21(27)19-20(14-4-2-1-3-5-14)26(23(29)22(19)28)18-12-10-17(25)11-13-18/h1-13,20,27H/b21-19+
InChIKeyOOWCSQYGOJGDGA-XUTLUUPISA-N
MW468.73 g/mol
LogP5.73
Rot. Bonds3

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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638954) has the molecular formula C23H15BrClNO3 and a molecular weight of 468.73 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108638954
Molecular FormulaC23H15BrClNO3
Molecular Weight468.73 g/mol
Exact Mass466.99
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccccc2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrClNO3/c24-16-8-6-15(7-9-16)21(27)19-20(14-4-2-1-3-5-14)26(23(29)22(19)28)18-12-10-17(25)11-13-18/h1-13,20,27H/b21-19+
InChIKeyOOWCSQYGOJGDGA-XUTLUUPISA-N
XLogP5.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 55.73
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-[(4-chlorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 98520258
(4E,5S)-1,5-bis(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166339
4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166344
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638360
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678546
(4E)-1-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638942
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605127
4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605123
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 41249017
(4Z)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638982
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione (CID 108638954) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccccc2)/C1=C(\O)c1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is OOWCSQYGOJGDGA-XUTLUUPISA-N. The full InChI is InChI=1S/C23H15BrClNO3/c24-16-8-6-15(7-9-16)21(27)19-20(14-4-2-1-3-5-14)26(23(29)22(19)28)18-12-10-17(25)11-13-18/h1-13,20,27H/b21-19+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 468.73 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).