(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C18H14BrNO3 — CID 1112398

IUPAC(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@H]2NC(=O)C(=O)C2=C(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H14BrNO3/c1-10-2-4-11(5-3-10)15-14(17(22)18(23)20-15)16(21)12-6-8-13(19)9-7-12/h2-9,15,21H,1H3,(H,20,23)/t15-/m1/s1
InChIKeyNWURHTUSOXYPOO-OAHLLOKOSA-N
MW372.22 g/mol
LogP3.47
Rot. Bonds2

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

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 1112398) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID1112398
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@H]2NC(=O)C(=O)C2=C(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H14BrNO3/c1-10-2-4-11(5-3-10)15-14(17(22)18(23)20-15)16(21)12-6-8-13(19)9-7-12/h2-9,15,21H,1H3,(H,20,23)/t15-/m1/s1
InChIKeyNWURHTUSOXYPOO-OAHLLOKOSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.47
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 685748
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5290546
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1112503
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5395441
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 698911
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1354333
(5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1354336
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3465623
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5439370
(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 949050
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5395576
5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3832746

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 1112398) is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc([C@H]2NC(=O)C(=O)C2=C(O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NWURHTUSOXYPOO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-10-2-4-11(5-3-10)15-14(17(22)18(23)20-15)16(21)12-6-8-13(19)9-7-12/h2-9,15,21H,1H3,(H,20,23)/t15-/m1/s1.
What are the key properties of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 372.22 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 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)pyrrolidine-2,3-dione is sourced from PubChem (CID 1112398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).