(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C28H34N2O6 — CID 40960187

IUPAC(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC
InChIInChI=1S/C28H34N2O6/c1-3-35-22-12-11-21(19-23(22)36-4-2)25-24(26(31)20-9-6-5-7-10-20)27(32)28(33)30(25)14-8-13-29-15-17-34-18-16-29/h5-7,9-12,19,25,31H,3-4,8,13-18H2,1-2H3/b26-24+/t25-/m1/s1
InChIKeyVWDHQFWFYSUEOR-NPJIAGGLSA-N
MW494.59 g/mol
LogP3.63
Rot. Bonds10

About (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 40960187) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID40960187
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC
InChIInChI=1S/C28H34N2O6/c1-3-35-22-12-11-21(19-23(22)36-4-2)25-24(26(31)20-9-6-5-7-10-20)27(32)28(33)30(25)14-8-13-29-15-17-34-18-16-29/h5-7,9-12,19,25,31H,3-4,8,13-18H2,1-2H3/b26-24+/t25-/m1/s1
InChIKeyVWDHQFWFYSUEOR-NPJIAGGLSA-N
XLogP3.63
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.63
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6053905
(5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28800511
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6119001
4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3345810
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28760739
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5261325
(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6314675
5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5261238
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811865
(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171243
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171246
(4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6314707

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 40960187) is (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC.
What is the InChIKey of (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is VWDHQFWFYSUEOR-NPJIAGGLSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-3-35-22-12-11-21(19-23(22)36-4-2)25-24(26(31)20-9-6-5-7-10-20)27(32)28(33)30(25)14-8-13-29-15-17-34-18-16-29/h5-7,9-12,19,25,31H,3-4,8,13-18H2,1-2H3/b26-24+/t25-/m1/s1.
What are the key properties of (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 494.59 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40960187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).