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

C26H22BrNO4 — CID 3403995

IUPAC5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrNO4/c1-32-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(27)12-8-18)28(26(31)25(22)30)16-15-17-5-3-2-4-6-17/h2-14,23,29H,15-16H2,1H3
InChIKeyCTZCWJBEFBWZNV-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.12
Rot. Bonds6

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

5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3403995) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3403995
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrNO4/c1-32-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(27)12-8-18)28(26(31)25(22)30)16-15-17-5-3-2-4-6-17/h2-14,23,29H,15-16H2,1H3
InChIKeyCTZCWJBEFBWZNV-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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719148
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3404594
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3693829
(4E,5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98166331
5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3382507
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3404007
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
(4E,5S)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375550
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1112525
5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 76538097
(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 5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3403995) is 5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is CTZCWJBEFBWZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO4/c1-32-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(27)12-8-18)28(26(31)25(22)30)16-15-17-5-3-2-4-6-17/h2-14,23,29H,15-16H2,1H3.
What are the key properties of 5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
5-(4-bromophenyl)-4-[hydroxy-(4-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-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3403995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).