(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C25H27N3O7 — CID 6035197

IUPAC(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O7/c1-34-18-9-7-17(8-10-18)23(29)21-22(19-5-2-3-6-20(19)28(32)33)27(25(31)24(21)30)12-4-11-26-13-15-35-16-14-26/h2-3,5-10,22,29H,4,11-16H2,1H3/b23-21+
InChIKeyVSTHEAFOMFRFFX-XTQSDGFTSA-N
MW481.51 g/mol
LogP2.75
Rot. Bonds8

About (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6035197) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID6035197
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O7/c1-34-18-9-7-17(8-10-18)23(29)21-22(19-5-2-3-6-20(19)28(32)33)27(25(31)24(21)30)12-4-11-26-13-15-35-16-14-26/h2-3,5-10,22,29H,4,11-16H2,1H3/b23-21+
InChIKeyVSTHEAFOMFRFFX-XTQSDGFTSA-N
XLogP2.75
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3407205
(4E,5R)-5-(2-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98321307
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40960298
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878347
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2907839
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389280
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1120756
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3476410
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 1283649
4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3149011
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98387757
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1341493

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 6035197) is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is VSTHEAFOMFRFFX-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-34-18-9-7-17(8-10-18)23(29)21-22(19-5-2-3-6-20(19)28(32)33)27(25(31)24(21)30)12-4-11-26-13-15-35-16-14-26/h2-3,5-10,22,29H,4,11-16H2,1H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 481.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6035197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).