(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

C20H16BrNO3 — CID 7395134

IUPAC(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrNO3/c1-2-12-22-17(13-8-10-15(21)11-9-13)16(19(24)20(22)25)18(23)14-6-4-3-5-7-14/h2-11,17,23H,1,12H2/t17-/m1/s1
InChIKeyIUIRWKDGIWMWKB-QGZVFWFLSA-N
MW398.26 g/mol
LogP4.06
Rot. Bonds4

About (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 7395134) has the molecular formula C20H16BrNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID7395134
Molecular FormulaC20H16BrNO3
Molecular Weight398.26 g/mol
Exact Mass397.03
IUPAC Name(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrNO3/c1-2-12-22-17(13-8-10-15(21)11-9-13)16(19(24)20(22)25)18(23)14-6-4-3-5-7-14/h2-11,17,23H,1,12H2/t17-/m1/s1
InChIKeyIUIRWKDGIWMWKB-QGZVFWFLSA-N
XLogP4.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.06
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'}

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Related Compounds

5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3826311
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1354214
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395176
(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
(4E,5S)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5440939
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 5497786
(4E,5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98166331
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305866
(4E,5R)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5435648
(4E,5R)-5-(4-bromophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98366832
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3510191

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (CID 7395134) is (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is IUIRWKDGIWMWKB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16BrNO3/c1-2-12-22-17(13-8-10-15(21)11-9-13)16(19(24)20(22)25)18(23)14-6-4-3-5-7-14/h2-11,17,23H,1,12H2/t17-/m1/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 398.26 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 7395134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).