(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione

C28H35NO5 — CID 108636705

IUPAC(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC)c(C(C)(C)C)c2)C1c1cccc(OCC)c1
InChIInChI=1S/C28H35NO5/c1-7-15-29-24(18-11-10-12-20(16-18)33-8-2)23(26(31)27(29)32)25(30)19-13-14-22(34-9-3)21(17-19)28(4,5)6/h10-14,16-17,24,30H,7-9,15H2,1-6H3/b25-23+
InChIKeyWADAZJJNTPHQPL-WJTDDFOZSA-N
MW465.59 g/mol
LogP5.61
Rot. Bonds8

About (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108636705) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108636705
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC)c(C(C)(C)C)c2)C1c1cccc(OCC)c1
InChIInChI=1S/C28H35NO5/c1-7-15-29-24(18-11-10-12-20(16-18)33-8-2)23(26(31)27(29)32)25(30)19-13-14-22(34-9-3)21(17-19)28(4,5)6/h10-14,16-17,24,30H,7-9,15H2,1-6H3/b25-23+
InChIKeyWADAZJJNTPHQPL-WJTDDFOZSA-N
XLogP5.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.61
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)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664948
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596610
(4Z)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640433
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664531
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693728
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640596
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712449
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636784
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611903
(4E)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108620496
[3-[(3E)-1-butyl-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663687
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636809

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108636705) is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC)c(C(C)(C)C)c2)C1c1cccc(OCC)c1.
What is the InChIKey of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is WADAZJJNTPHQPL-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H35NO5/c1-7-15-29-24(18-11-10-12-20(16-18)33-8-2)23(26(31)27(29)32)25(30)19-13-14-22(34-9-3)21(17-19)28(4,5)6/h10-14,16-17,24,30H,7-9,15H2,1-6H3/b25-23+.
What are the key properties of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 465.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).