(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione

C19H16BrNO4 — CID 1117299

IUPAC(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4/c1-21-16(11-3-7-13(20)8-4-11)15(18(23)19(21)24)17(22)12-5-9-14(25-2)10-6-12/h3-10,16,22H,1-2H3/t16-/m1/s1
InChIKeyIUEDMWYPXYYCJD-MRXNPFEDSA-N
MW402.24 g/mol
LogP3.51
Rot. Bonds3

About (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione

(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione (PubChem CID 1117299) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
PubChem CID1117299
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4/c1-21-16(11-3-7-13(20)8-4-11)15(18(23)19(21)24)17(22)12-5-9-14(25-2)10-6-12/h3-10,16,22H,1-2H3/t16-/m1/s1
InChIKeyIUEDMWYPXYYCJD-MRXNPFEDSA-N
XLogP3.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 24747065
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 1117300
(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 5440903
(5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 1102556
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 2868730
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 770290
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511
(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
4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 2868090
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 2918911
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378685

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione (CID 1117299) is (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
The InChIKey is IUEDMWYPXYYCJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-21-16(11-3-7-13(20)8-4-11)15(18(23)19(21)24)17(22)12-5-9-14(25-2)10-6-12/h3-10,16,22H,1-2H3/t16-/m1/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione has a molecular weight of 402.24 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 1117299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).