(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione

C21H18BrNO3 — CID 7395176

IUPAC(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H18BrNO3/c1-3-12-23-18(14-6-4-13(2)5-7-14)17(20(25)21(23)26)19(24)15-8-10-16(22)11-9-15/h3-11,18,24H,1,12H2,2H3/t18-/m1/s1
InChIKeyGFXMVGNQRTUJCK-GOSISDBHSA-N
MW412.28 g/mol
LogP4.37
Rot. Bonds4

About (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 7395176) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID7395176
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H18BrNO3/c1-3-12-23-18(14-6-4-13(2)5-7-14)17(20(25)21(23)26)19(24)15-8-10-16(22)11-9-15/h3-11,18,24H,1,12H2,2H3/t18-/m1/s1
InChIKeyGFXMVGNQRTUJCK-GOSISDBHSA-N
XLogP4.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.37
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395134
5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3826311
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3510191
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1354214
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1372727
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1361549
(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)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98166689
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 56693644
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 5497786
5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 5175585

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione (CID 7395176) is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@H]1c1ccc(C)cc1.
What is the InChIKey of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is GFXMVGNQRTUJCK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-3-12-23-18(14-6-4-13(2)5-7-14)17(20(25)21(23)26)19(24)15-8-10-16(22)11-9-15/h3-11,18,24H,1,12H2,2H3/t18-/m1/s1.
What are the key properties of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 412.28 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 7395176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).