5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C29H28BrNO4 — CID 3391464

IUPAC5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cccc(Br)c2)c1
InChIInChI=1S/C29H28BrNO4/c1-2-3-17-35-24-14-8-12-22(19-24)27(32)25-26(21-11-7-13-23(30)18-21)31(29(34)28(25)33)16-15-20-9-5-4-6-10-20/h4-14,18-19,26,32H,2-3,15-17H2,1H3
InChIKeyPGMMFNJZDOAUAE-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.29
Rot. Bonds9

About 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3391464) has the molecular formula C29H28BrNO4 and a molecular weight of 534.45 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3391464
Molecular FormulaC29H28BrNO4
Molecular Weight534.45 g/mol
Exact Mass533.12
IUPAC Name5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cccc(Br)c2)c1
InChIInChI=1S/C29H28BrNO4/c1-2-3-17-35-24-14-8-12-22(19-24)27(32)25-26(21-11-7-13-23(30)18-21)31(29(34)28(25)33)16-15-20-9-5-4-6-10-20/h4-14,18-19,26,32H,2-3,15-17H2,1H3
InChIKeyPGMMFNJZDOAUAE-UHFFFAOYSA-N
XLogP6.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157241
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4711030
4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 4626739
5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3391394
(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169422
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3349270
5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3385239
(4E)-5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171558
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3393999
5-(4-butoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3387704
(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 18811740
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633287

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3391464) is 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cccc(Br)c2)c1.
What is the InChIKey of 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is PGMMFNJZDOAUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrNO4/c1-2-3-17-35-24-14-8-12-22(19-24)27(32)25-26(21-11-7-13-23(30)18-21)31(29(34)28(25)33)16-15-20-9-5-4-6-10-20/h4-14,18-19,26,32H,2-3,15-17H2,1H3.
What are the key properties of 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 534.45 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3391464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).