(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C28H29N3O5 — CID 98190197

IUPAC(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C28H29N3O5/c1-3-18-36-23-10-6-20(7-11-23)25-24(26(32)21-8-12-22(13-9-21)35-4-2)27(33)28(34)31(25)16-5-15-30-17-14-29-19-30/h3,6-14,17,19,25,32H,1,4-5,15-16,18H2,2H3/b26-24+/t25-/m1/s1
InChIKeyUBNOHTNURPJPRQ-NPJIAGGLSA-N
MW487.56 g/mol
LogP4.36
Rot. Bonds11

About (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98190197) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98190197
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C28H29N3O5/c1-3-18-36-23-10-6-20(7-11-23)25-24(26(32)21-8-12-22(13-9-21)35-4-2)27(33)28(34)31(25)16-5-15-30-17-14-29-19-30/h3,6-14,17,19,25,32H,1,4-5,15-16,18H2,2H3/b26-24+/t25-/m1/s1
InChIKeyUBNOHTNURPJPRQ-NPJIAGGLSA-N
XLogP4.36
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98387126
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190147
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40914876
(5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40845534
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6279788
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5346828
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98189296
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40846399
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3354592
(4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6023782
(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6314584
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98378517

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 98190197) is (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1.
What is the InChIKey of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is UBNOHTNURPJPRQ-NPJIAGGLSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-3-18-36-23-10-6-20(7-11-23)25-24(26(32)21-8-12-22(13-9-21)35-4-2)27(33)28(34)31(25)16-5-15-30-17-14-29-19-30/h3,6-14,17,19,25,32H,1,4-5,15-16,18H2,2H3/b26-24+/t25-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.56 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98190197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).