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

C22H20Cl2N2O5 — CID 6221090

IUPAC(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N2O5/c1-25(2)7-8-26-19(12-3-5-14(23)15(24)9-12)18(21(28)22(26)29)20(27)13-4-6-16-17(10-13)31-11-30-16/h3-6,9-10,19,27H,7-8,11H2,1-2H3/b20-18+
InChIKeyYESWXRBKXWCGOQ-CZIZESTLSA-N
MW463.32 g/mol
LogP3.71
Rot. Bonds5

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

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 6221090) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID6221090
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N2O5/c1-25(2)7-8-26-19(12-3-5-14(23)15(24)9-12)18(21(28)22(26)29)20(27)13-4-6-16-17(10-13)31-11-30-16/h3-6,9-10,19,27H,7-8,11H2,1-2H3/b20-18+
InChIKeyYESWXRBKXWCGOQ-CZIZESTLSA-N
XLogP3.71
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3672027
(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 1287850
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6221086
(4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 6185130
(4Z)-5-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641418
(4E,5S)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98380446
(4Z)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602470
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 4864021
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6221092
(5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41020176
(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28722360
5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3364444

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 6221090) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is YESWXRBKXWCGOQ-CZIZESTLSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-25(2)7-8-26-19(12-3-5-14(23)15(24)9-12)18(21(28)22(26)29)20(27)13-4-6-16-17(10-13)31-11-30-16/h3-6,9-10,19,27H,7-8,11H2,1-2H3/b20-18+.
What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 463.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6221090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).