(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C17H11BrClNO3 — CID 1354333

IUPAC(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESO=C1N[C@@H](c2ccc(Br)cc2)C(=C(O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H11BrClNO3/c18-11-5-1-9(2-6-11)14-13(16(22)17(23)20-14)15(21)10-3-7-12(19)8-4-10/h1-8,14,21H,(H,20,23)/t14-/m0/s1
InChIKeySOSFTOLFUHRDOD-AWEZNQCLSA-N
MW392.64 g/mol
LogP3.81
Rot. Bonds2

About (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 1354333) has the molecular formula C17H11BrClNO3 and a molecular weight of 392.64 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID1354333
Molecular FormulaC17H11BrClNO3
Molecular Weight392.64 g/mol
Exact Mass390.96
IUPAC Name(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESO=C1N[C@@H](c2ccc(Br)cc2)C(=C(O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H11BrClNO3/c18-11-5-1-9(2-6-11)14-13(16(22)17(23)20-14)15(21)10-3-7-12(19)8-4-10/h1-8,14,21H,(H,20,23)/t14-/m0/s1
InChIKeySOSFTOLFUHRDOD-AWEZNQCLSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1354336
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1112503
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 5336835
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1112398
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3465623
(5R)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 40571902
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 685748
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5290546
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5395441
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 698911
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione
CID 108641736
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5395576

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 1354333) is (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is O=C1N[C@@H](c2ccc(Br)cc2)C(=C(O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is SOSFTOLFUHRDOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H11BrClNO3/c18-11-5-1-9(2-6-11)14-13(16(22)17(23)20-14)15(21)10-3-7-12(19)8-4-10/h1-8,14,21H,(H,20,23)/t14-/m0/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 392.64 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1354333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).