(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione

C24H26N2O4 — CID 5447493

IUPAC(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C24H26N2O4/c27-22(19-10-5-2-6-11-19)20-21(18-8-3-1-4-9-18)26(24(29)23(20)28)13-7-12-25-14-16-30-17-15-25/h1-6,8-11,21,27H,7,12-17H2/b22-20+/t21-/m0/s1
InChIKeyTVSIIKYBDBTSAP-MRJHHRETSA-N
MW406.48 g/mol
LogP2.83
Rot. Bonds6

About (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 5447493) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID5447493
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C24H26N2O4/c27-22(19-10-5-2-6-11-19)20-21(18-8-3-1-4-9-18)26(24(29)23(20)28)13-7-12-25-14-16-30-17-15-25/h1-6,8-11,21,27H,7,12-17H2/b22-20+/t21-/m0/s1
InChIKeyTVSIIKYBDBTSAP-MRJHHRETSA-N
XLogP2.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.83
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

4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3676925
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1277981
(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride
CID 163330427
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2907839
(5S)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7529629
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6063168
(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 98302412
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6199481
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 661845
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190297
(4Z)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6313112
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6168108

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione (CID 5447493) is (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is TVSIIKYBDBTSAP-MRJHHRETSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-22(19-10-5-2-6-11-19)20-21(18-8-3-1-4-9-18)26(24(29)23(20)28)13-7-12-25-14-16-30-17-15-25/h1-6,8-11,21,27H,7,12-17H2/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 406.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 5447493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).