(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C20H18BrNO4 — CID 7403969

IUPAC(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO4/c1-12-2-4-14(5-3-12)18(24)16-17(13-6-8-15(21)9-7-13)22(10-11-23)20(26)19(16)25/h2-9,17,23-24H,10-11H2,1H3/t17-/m1/s1
InChIKeyJAPKEEDOOXGALI-QGZVFWFLSA-N
MW416.27 g/mol
LogP3.17
Rot. Bonds4

About (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 7403969) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID7403969
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO4/c1-12-2-4-14(5-3-12)18(24)16-17(13-6-8-15(21)9-7-13)22(10-11-23)20(26)19(16)25/h2-9,17,23-24H,10-11H2,1H3/t17-/m1/s1
InChIKeyJAPKEEDOOXGALI-QGZVFWFLSA-N
XLogP3.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.17
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)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1112523
5-(4-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4605265
1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3465363
(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 939792
(4E,5S)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5440939
(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5425441
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40910079
(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
5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 5175585
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 46859409
5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3729340

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 7403969) is (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is JAPKEEDOOXGALI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-12-2-4-14(5-3-12)18(24)16-17(13-6-8-15(21)9-7-13)22(10-11-23)20(26)19(16)25/h2-9,17,23-24H,10-11H2,1H3/t17-/m1/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 416.27 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 7403969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).