(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride

C25H29ClN2O4 — CID 163330427

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride
SMILESCc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.Cl
InChIInChI=1S/C25H28N2O4.ClH/c1-18-8-10-19(11-9-18)22-21(23(28)20-6-3-2-4-7-20)24(29)25(30)27(22)13-5-12-26-14-16-31-17-15-26;/h2-4,6-11,22,28H,5,12-17H2,1H3;1H/b23-21+;
InChIKeyVTZZXKCVKNLOQM-FKWCIMQXSA-N
MW456.97 g/mol
LogP3.56
Rot. Bonds6

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

(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride (PubChem CID 163330427) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride
PubChem CID163330427
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride
SMILESCc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.Cl
InChIInChI=1S/C25H28N2O4.ClH/c1-18-8-10-19(11-9-18)22-21(23(28)20-6-3-2-4-7-20)24(29)25(30)27(22)13-5-12-26-14-16-31-17-15-26;/h2-4,6-11,22,28H,5,12-17H2,1H3;1H/b23-21+;
InChIKeyVTZZXKCVKNLOQM-FKWCIMQXSA-N
XLogP3.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.56
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

(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 5447493
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5162779
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447507
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447520
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2907839
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6157667
4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
CID 171151629
4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3676925
(4E,5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98302361
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2907722
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1277981
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40865586

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride (CID 163330427) is (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride is Cc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.Cl.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride?
The InChIKey is VTZZXKCVKNLOQM-FKWCIMQXSA-N. The full InChI is InChI=1S/C25H28N2O4.ClH/c1-18-8-10-19(11-9-18)22-21(23(28)20-6-3-2-4-7-20)24(29)25(30)27(22)13-5-12-26-14-16-31-17-15-26;/h2-4,6-11,22,28H,5,12-17H2,1H3;1H/b23-21+;.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride?
(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride has a molecular weight of 456.97 g/mol, XLogP of 3.56, 6 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-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione;hydrochloride is sourced from PubChem (CID 163330427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).