(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C22H23N3O7 — CID 42955355

IUPAC(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C22H23N3O7/c1-23(2)10-11-24-19(13-4-6-14(7-5-13)25(30)31)18(21(28)22(24)29)20(27)16-9-8-15(32-3)12-17(16)26/h4-9,12,19,26-27H,10-11H2,1-3H3/b20-18-
InChIKeyJTKGOLLODBYAKB-ZZEZOPTASA-N
MW441.44 g/mol
LogP2.29
Rot. Bonds7

About (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 42955355) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID42955355
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C22H23N3O7/c1-23(2)10-11-24-19(13-4-6-14(7-5-13)25(30)31)18(21(28)22(24)29)20(27)16-9-8-15(32-3)12-17(16)26/h4-9,12,19,26-27H,10-11H2,1-3H3/b20-18-
InChIKeyJTKGOLLODBYAKB-ZZEZOPTASA-N
XLogP2.29
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 73264006
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27291009
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 42956196
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 28837585
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 28593191
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5447939
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 1161518
(4Z)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 42956142
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 42956197
(5S)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28837197
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837181
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 73264076

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 42955355) is (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc([N+](=O)[O-])cc2)c(O)c1.
What is the InChIKey of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is JTKGOLLODBYAKB-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H23N3O7/c1-23(2)10-11-24-19(13-4-6-14(7-5-13)25(30)31)18(21(28)22(24)29)20(27)16-9-8-15(32-3)12-17(16)26/h4-9,12,19,26-27H,10-11H2,1-3H3/b20-18-.
What are the key properties of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 441.44 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 42955355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).