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

C23H15BrClNO3 — CID 41079219

IUPAC(5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccccc2Cl)C1=C(O)c1ccccc1
InChIInChI=1S/C23H15BrClNO3/c24-15-9-6-10-16(13-15)26-20(17-11-4-5-12-18(17)25)19(22(28)23(26)29)21(27)14-7-2-1-3-8-14/h1-13,20,27H/t20-/m1/s1
InChIKeyOQHGLWQUBJMHCQ-HXUWFJFHSA-N
MW468.73 g/mol
LogP5.73
Rot. Bonds3

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

(5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 41079219) has the molecular formula C23H15BrClNO3 and a molecular weight of 468.73 g/mol. Its IUPAC name is (5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID41079219
Molecular FormulaC23H15BrClNO3
Molecular Weight468.73 g/mol
Exact Mass466.99
IUPAC Name(5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccccc2Cl)C1=C(O)c1ccccc1
InChIInChI=1S/C23H15BrClNO3/c24-15-9-6-10-16(13-15)26-20(17-11-4-5-12-18(17)25)19(22(28)23(26)29)21(27)14-7-2-1-3-8-14/h1-13,20,27H/t20-/m1/s1
InChIKeyOQHGLWQUBJMHCQ-HXUWFJFHSA-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-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 98334501
(5S)-1-(3-bromophenyl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41033553
(5S)-1-(3-bromophenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41056882
(4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6082849
(4E,5S)-1-(3-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443463
(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678296
3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1496416
(4Z)-1-(3-bromophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671658
(4E)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108650777
(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122815
(5R)-5-(2-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 97182558
(4Z)-5-(2-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 71830995

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 41079219) is (5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccccc2Cl)C1=C(O)c1ccccc1.
What is the InChIKey of (5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is OQHGLWQUBJMHCQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H15BrClNO3/c24-15-9-6-10-16(13-15)26-20(17-11-4-5-12-18(17)25)19(22(28)23(26)29)21(27)14-7-2-1-3-8-14/h1-13,20,27H/t20-/m1/s1.
What are the key properties of (5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-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 (5S)-1-(3-bromophenyl)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 41079219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).