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

C26H22BrNO4 — CID 3382507

IUPAC5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)c1
InChIInChI=1S/C26H22BrNO4/c1-32-21-9-5-8-19(16-21)24(29)22-23(18-10-12-20(27)13-11-18)28(26(31)25(22)30)15-14-17-6-3-2-4-7-17/h2-13,16,23,29H,14-15H2,1H3
InChIKeyNJFNYIBHARDIPH-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.12
Rot. Bonds6

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

5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3382507) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3382507
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)c1
InChIInChI=1S/C26H22BrNO4/c1-32-21-9-5-8-19(16-21)24(29)22-23(18-10-12-20(27)13-11-18)28(26(31)25(22)30)15-14-17-6-3-2-4-7-17/h2-13,16,23,29H,14-15H2,1H3
InChIKeyNJFNYIBHARDIPH-UHFFFAOYSA-N
XLogP5.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.12
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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3382501
5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3385239
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3385139
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403995
(4E,5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98166331
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3383798
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6157697
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6003558
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 17037893
5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 5175585
(4E)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 57398000
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4074136

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3382507) is 5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)c1.
What is the InChIKey of 5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is NJFNYIBHARDIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO4/c1-32-21-9-5-8-19(16-21)24(29)22-23(18-10-12-20(27)13-11-18)28(26(31)25(22)30)15-14-17-6-3-2-4-7-17/h2-13,16,23,29H,14-15H2,1H3.
What are the key properties of 5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 492.37 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3382507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).