(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C22H21N3O7 — CID 6221092

IUPAC(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O7/c1-23(2)8-9-24-19(13-4-3-5-15(10-13)25(29)30)18(21(27)22(24)28)20(26)14-6-7-16-17(11-14)32-12-31-16/h3-7,10-11,19,26H,8-9,12H2,1-2H3/b20-18+
InChIKeySDSOWHHMJGJLKY-CZIZESTLSA-N
MW439.42 g/mol
LogP2.31
Rot. Bonds6

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6221092) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID6221092
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O7/c1-23(2)8-9-24-19(13-4-3-5-15(10-13)25(29)30)18(21(27)22(24)28)20(26)14-6-7-16-17(11-14)32-12-31-16/h3-7,10-11,19,26H,8-9,12H2,1-2H3/b20-18+
InChIKeySDSOWHHMJGJLKY-CZIZESTLSA-N
XLogP2.31
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.31
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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2951141
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864082
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4863975
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6220956
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864060
(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28722360
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 6221090
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 29021413
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6221086
(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 1287850
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6191271
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98330995

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 6221092) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is SDSOWHHMJGJLKY-CZIZESTLSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-23(2)8-9-24-19(13-4-3-5-15(10-13)25(29)30)18(21(27)22(24)28)20(26)14-6-7-16-17(11-14)32-12-31-16/h3-7,10-11,19,26H,8-9,12H2,1-2H3/b20-18+.
What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 439.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6221092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).