5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

C26H22BrNO5 — CID 3779345

IUPAC5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrNO5/c1-3-33-21-12-6-17(7-13-21)24(29)22-23(16-4-8-18(27)9-5-16)28(26(31)25(22)30)19-10-14-20(32-2)15-11-19/h4-15,23,29H,3H2,1-2H3
InChIKeyHEWXQBGBNPMSMB-UHFFFAOYSA-N
MW508.37 g/mol
LogP5.48
Rot. Bonds6

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

5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3779345) has the molecular formula C26H22BrNO5 and a molecular weight of 508.37 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3779345
Molecular FormulaC26H22BrNO5
Molecular Weight508.37 g/mol
Exact Mass507.07
IUPAC Name5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrNO5/c1-3-33-21-12-6-17(7-13-21)24(29)22-23(16-4-8-18(27)9-5-16)28(26(31)25(22)30)19-10-14-20(32-2)15-11-19/h4-15,23,29H,3H2,1-2H3
InChIKeyHEWXQBGBNPMSMB-UHFFFAOYSA-N
XLogP5.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98336095
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665343
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678546
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98318753
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675942
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98374244
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594835
(4Z)-1-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 44825114
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678537
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720641

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 3779345) is 5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HEWXQBGBNPMSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO5/c1-3-33-21-12-6-17(7-13-21)24(29)22-23(16-4-8-18(27)9-5-16)28(26(31)25(22)30)19-10-14-20(32-2)15-11-19/h4-15,23,29H,3H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 508.37 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3779345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).