(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

C26H28N2O4 — CID 110277182

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCCC2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-18-32-21-12-10-19(11-13-21)23-22(24(29)20-8-4-3-5-9-20)25(30)26(31)28(23)17-16-27-14-6-7-15-27/h2-5,8-13,23,29H,1,6-7,14-18H2/b24-22+
InChIKeyQPIXBSFVBJCFFO-ZNTNEXAZSA-N
MW432.52 g/mol
LogP3.77
Rot. Bonds8

About (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277182) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277182
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCCC2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-18-32-21-12-10-19(11-13-21)23-22(24(29)20-8-4-3-5-9-20)25(30)26(31)28(23)17-16-27-14-6-7-15-27/h2-5,8-13,23,29H,1,6-7,14-18H2/b24-22+
InChIKeyQPIXBSFVBJCFFO-ZNTNEXAZSA-N
XLogP3.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.77
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277179
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190297
5-(4-ethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3313923
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28798376
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 23765617
5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3657263
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 661845
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6107964
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3147523
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767752
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40977849
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3628097

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277182) is (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCCC2)cc1.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is QPIXBSFVBJCFFO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-2-18-32-21-12-10-19(11-13-21)23-22(24(29)20-8-4-3-5-9-20)25(30)26(31)28(23)17-16-27-14-6-7-15-27/h2-5,8-13,23,29H,1,6-7,14-18H2/b24-22+.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 432.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).