5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione

C23H26N2O4 — CID 652976

IUPAC5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC(C)O)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H26N2O4/c1-14-5-7-17(8-6-14)21(27)19-20(16-9-11-18(12-10-16)24(3)4)25(13-15(2)26)23(29)22(19)28/h5-12,15,20,26-27H,13H2,1-4H3
InChIKeyXFQMRAPTUVMOHJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.86
Rot. Bonds5

About 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione

5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (PubChem CID 652976) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
PubChem CID652976
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC(C)O)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H26N2O4/c1-14-5-7-17(8-6-14)21(27)19-20(16-9-11-18(12-10-16)24(3)4)25(13-15(2)26)23(29)22(19)28/h5-12,15,20,26-27H,13H2,1-4H3
InChIKeyXFQMRAPTUVMOHJ-UHFFFAOYSA-N
XLogP2.86
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (CID 652976) is 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CC(C)O)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The InChIKey is XFQMRAPTUVMOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-5-7-17(8-6-14)21(27)19-20(16-9-11-18(12-10-16)24(3)4)25(13-15(2)26)23(29)22(19)28/h5-12,15,20,26-27H,13H2,1-4H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione has a molecular weight of 394.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 652976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).