(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione

C23H17BrN2O3 — CID 40929434

IUPAC(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrN2O3/c1-14-5-7-16(8-6-14)21(27)19-20(15-9-11-17(24)12-10-15)26(23(29)22(19)28)18-4-2-3-13-25-18/h2-13,20,27H,1H3/t20-/m0/s1
InChIKeyGQWYFYDUNGREQR-FQEVSTJZSA-N
MW449.30 g/mol
LogP4.78
Rot. Bonds3

About (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione

(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 40929434) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID40929434
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrN2O3/c1-14-5-7-16(8-6-14)21(27)19-20(15-9-11-17(24)12-10-15)26(23(29)22(19)28)18-4-2-3-13-25-18/h2-13,20,27H,1H3/t20-/m0/s1
InChIKeyGQWYFYDUNGREQR-FQEVSTJZSA-N
XLogP4.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.78
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

4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122182
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 11918434
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6618032
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122184
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 23799895
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98166707
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3732378
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 2949959
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40504177
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 1121101

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 40929434) is (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is GQWYFYDUNGREQR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c1-14-5-7-16(8-6-14)21(27)19-20(15-9-11-17(24)12-10-15)26(23(29)22(19)28)18-4-2-3-13-25-18/h2-13,20,27H,1H3/t20-/m0/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 449.30 g/mol, XLogP of 4.78, 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-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 40929434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).