(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C26H30N2O4 — CID 41030847

IUPAC(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C26H30N2O4/c1-3-19-6-10-20(11-7-19)23-22(24(29)21-8-4-18(2)5-9-21)25(30)26(31)28(23)13-12-27-14-16-32-17-15-27/h4-11,23,29H,3,12-17H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyMNCYELKXKVYGLX-AYWGPLOBSA-N
MW434.54 g/mol
LogP3.31
Rot. Bonds6

About (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 41030847) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID41030847
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C26H30N2O4/c1-3-19-6-10-20(11-7-19)23-22(24(29)21-8-4-18(2)5-9-21)25(30)26(31)28(23)13-12-27-14-16-32-17-15-27/h4-11,23,29H,3,12-17H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyMNCYELKXKVYGLX-AYWGPLOBSA-N
XLogP3.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.31
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

5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3850529
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2907722
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1155568
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5436479
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40838848
(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 41007898
(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 41007896
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18812004
(5R)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28605787
5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3726562
(4Z,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6989139
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447520

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 41030847) is (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is MNCYELKXKVYGLX-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-3-19-6-10-20(11-7-19)23-22(24(29)21-8-4-18(2)5-9-21)25(30)26(31)28(23)13-12-27-14-16-32-17-15-27/h4-11,23,29H,3,12-17H2,1-2H3/b24-22+/t23-/m0/s1.
What are the key properties of (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 434.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41030847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).