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

C28H34N2O5 — CID 40861068

IUPAC(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C28H34N2O5/c1-3-16-35-23-7-4-6-22(19-23)25-24(26(31)21-10-8-20(2)9-11-21)27(32)28(33)30(25)13-5-12-29-14-17-34-18-15-29/h4,6-11,19,25,31H,3,5,12-18H2,1-2H3/b26-24+/t25-/m1/s1
InChIKeyCKOWALJGTYYVOO-NPJIAGGLSA-N
MW478.59 g/mol
LogP3.93
Rot. Bonds9

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

(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40861068) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID40861068
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C28H34N2O5/c1-3-16-35-23-7-4-6-22(19-23)25-24(26(31)21-10-8-20(2)9-11-21)27(32)28(33)30(25)13-5-12-29-14-17-34-18-15-29/h4,6-11,19,25,31H,3,5,12-18H2,1-2H3/b26-24+/t25-/m1/s1
InChIKeyCKOWALJGTYYVOO-NPJIAGGLSA-N
XLogP3.93
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28760583
4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3402132
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40845504
4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
CID 171151629
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6122543
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28803783
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3784711
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171486
(5R)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557961
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4635890
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40838848
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611934

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 40861068) is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CKOWALJGTYYVOO-NPJIAGGLSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-3-16-35-23-7-4-6-22(19-23)25-24(26(31)21-10-8-20(2)9-11-21)27(32)28(33)30(25)13-5-12-29-14-17-34-18-15-29/h4,6-11,19,25,31H,3,5,12-18H2,1-2H3/b26-24+/t25-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 478.59 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40861068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).