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

C26H22BrNO4 — CID 3389486

IUPAC1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C26H22BrNO4/c1-2-32-21-13-11-18(12-14-21)24(29)22-23(19-9-6-10-20(27)15-19)28(26(31)25(22)30)16-17-7-4-3-5-8-17/h3-15,23,29H,2,16H2,1H3
InChIKeyOUQPENIWYSPITD-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.47
Rot. Bonds6

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

1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3389486) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is 1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID3389486
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C26H22BrNO4/c1-2-32-21-13-11-18(12-14-21)24(29)22-23(19-9-6-10-20(27)15-19)28(26(31)25(22)30)16-17-7-4-3-5-8-17/h3-15,23,29H,2,16H2,1H3
InChIKeyOUQPENIWYSPITD-UHFFFAOYSA-N
XLogP5.47
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 ≤ 55.47
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

1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18812563
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599544
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3390964
(4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6191305
methyl 4-[(2R)-1-benzyl-3-[(4-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1310707
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17039070
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 23987800
(4E)-1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6118961
(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189458
(4Z)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6307458

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3389486) is 1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2cccc(Br)c2)cc1.
What is the InChIKey of 1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is OUQPENIWYSPITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO4/c1-2-32-21-13-11-18(12-14-21)24(29)22-23(19-9-6-10-20(27)15-19)28(26(31)25(22)30)16-17-7-4-3-5-8-17/h3-15,23,29H,2,16H2,1H3.
What are the key properties of 1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 492.37 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3389486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).