(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C22H22BrNO4 — CID 40910079

IUPAC(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCO)cc1
InChIInChI=1S/C22H22BrNO4/c1-13(2)14-3-5-15(6-4-14)19-18(21(27)22(28)24(19)11-12-25)20(26)16-7-9-17(23)10-8-16/h3-10,13,19,25-26H,11-12H2,1-2H3/t19-/m1/s1
InChIKeyWWOUTGMVLVPUNP-LJQANCHMSA-N
MW444.33 g/mol
LogP3.99
Rot. Bonds5

About (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 40910079) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID40910079
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCO)cc1
InChIInChI=1S/C22H22BrNO4/c1-13(2)14-3-5-15(6-4-14)19-18(21(27)22(28)24(19)11-12-25)20(26)16-7-9-17(23)10-8-16/h3-10,13,19,25-26H,11-12H2,1-2H3/t19-/m1/s1
InChIKeyWWOUTGMVLVPUNP-LJQANCHMSA-N
XLogP3.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.99
H-Bond Donors ≤ 52
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

(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 7012292
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7403969
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1112523
(4E,5S)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5440939
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1112525
(4E,5S)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375550
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 17038361
2-[(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6981143
(5R)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6996380
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108643983
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98377561
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 7232781

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 40910079) is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCO)cc1.
What is the InChIKey of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is WWOUTGMVLVPUNP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-13(2)14-3-5-15(6-4-14)19-18(21(27)22(28)24(19)11-12-25)20(26)16-7-9-17(23)10-8-16/h3-10,13,19,25-26H,11-12H2,1-2H3/t19-/m1/s1.
What are the key properties of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 444.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40910079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).