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

C22H21ClN2O5 — CID 1287850

IUPAC(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O5/c1-24(2)9-10-25-19(13-3-6-15(23)7-4-13)18(21(27)22(25)28)20(26)14-5-8-16-17(11-14)30-12-29-16/h3-8,11,19,26H,9-10,12H2,1-2H3/t19-/m0/s1
InChIKeyJPULHJVQAZIUOM-IBGZPJMESA-N
MW428.87 g/mol
LogP3.05
Rot. Bonds5

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

(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 1287850) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID1287850
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O5/c1-24(2)9-10-25-19(13-3-6-15(23)7-4-13)18(21(27)22(25)28)20(26)14-5-8-16-17(11-14)30-12-29-16/h3-8,11,19,26H,9-10,12H2,1-2H3/t19-/m0/s1
InChIKeyJPULHJVQAZIUOM-IBGZPJMESA-N
XLogP3.05
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.05
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

(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
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 6221090
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6221086
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108641502
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 4864021
(4Z)-5-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641418
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
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7182438
(5R)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122874
(5R)-5-(4-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 28821675
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108615713
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6221092

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 1287850) is (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is JPULHJVQAZIUOM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-24(2)9-10-25-19(13-3-6-15(23)7-4-13)18(21(27)22(25)28)20(26)14-5-8-16-17(11-14)30-12-29-16/h3-8,11,19,26H,9-10,12H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 428.87 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1287850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).