(4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

C31H33NO5 — CID 108683272

IUPAC(4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C31H33NO5/c1-5-7-8-21-11-15-23(16-12-21)32-28(22-13-9-20(6-2)10-14-22)27(30(34)31(32)35)29(33)25-19-24(36-3)17-18-26(25)37-4/h9-19,28,33H,5-8H2,1-4H3/b29-27+
InChIKeyWPZJKAUTAUVKIM-ORIPQNMZSA-N
MW499.61 g/mol
LogP6.24
Rot. Bonds9

About (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

(4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108683272) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID108683272
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name(4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C31H33NO5/c1-5-7-8-21-11-15-23(16-12-21)32-28(22-13-9-20(6-2)10-14-22)27(30(34)31(32)35)29(33)25-19-24(36-3)17-18-26(25)37-4/h9-19,28,33H,5-8H2,1-4H3/b29-27+
InChIKeyWPZJKAUTAUVKIM-ORIPQNMZSA-N
XLogP6.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.24
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)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683098
methyl 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683359
(4E)-1-(4-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683336
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575717
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578942
(4E)-1-(4-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683276
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682913
methyl 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665573
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683711
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108669206
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108718261

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108683272) is (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2ccc(CC)cc2)cc1.
What is the InChIKey of (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is WPZJKAUTAUVKIM-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33NO5/c1-5-7-8-21-11-15-23(16-12-21)32-28(22-13-9-20(6-2)10-14-22)27(30(34)31(32)35)29(33)25-19-24(36-3)17-18-26(25)37-4/h9-19,28,33H,5-8H2,1-4H3/b29-27+.
What are the key properties of (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).