(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione

C22H14BrClN2O3 — CID 41249017

IUPAC(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccnc2)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClN2O3/c23-15-7-3-13(4-8-15)19-18(20(27)14-5-9-16(24)10-6-14)21(28)22(29)26(19)17-2-1-11-25-12-17/h1-12,19,27H/t19-/m0/s1
InChIKeyCZYKQKZRQJEMOS-IBGZPJMESA-N
MW469.72 g/mol
LogP5.12
Rot. Bonds3

About (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione

(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 41249017) has the molecular formula C22H14BrClN2O3 and a molecular weight of 469.72 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID41249017
Molecular FormulaC22H14BrClN2O3
Molecular Weight469.72 g/mol
Exact Mass467.99
IUPAC Name(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccnc2)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClN2O3/c23-15-7-3-13(4-8-15)19-18(20(27)14-5-9-16(24)10-6-14)21(28)22(29)26(19)17-2-1-11-25-12-17/h1-12,19,27H/t19-/m0/s1
InChIKeyCZYKQKZRQJEMOS-IBGZPJMESA-N
XLogP5.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.72
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345808
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345720
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 98520258
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122903
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122926
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122914
(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122921
(5R)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1105310
(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1105309
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1206353

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione (CID 41249017) is (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is CZYKQKZRQJEMOS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H14BrClN2O3/c23-15-7-3-13(4-8-15)19-18(20(27)14-5-9-16(24)10-6-14)21(28)22(29)26(19)17-2-1-11-25-12-17/h1-12,19,27H/t19-/m0/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 469.72 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 41249017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).