(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C24H28N2O3 — CID 108620243

IUPAC(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1cccc(C)c1
InChIInChI=1S/C24H28N2O3/c1-4-25(5-2)14-15-26-21(19-13-9-10-17(3)16-19)20(23(28)24(26)29)22(27)18-11-7-6-8-12-18/h6-13,16,21,27H,4-5,14-15H2,1-3H3/b22-20-
InChIKeyGJFJGIJEQRAQRK-XDOYNYLZSA-N
MW392.50 g/mol
LogP3.76
Rot. Bonds7

About (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108620243) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108620243
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1cccc(C)c1
InChIInChI=1S/C24H28N2O3/c1-4-25(5-2)14-15-26-21(19-13-9-10-17(3)16-19)20(23(28)24(26)29)22(27)18-11-7-6-8-12-18/h6-13,16,21,27H,4-5,14-15H2,1-3H3/b22-20-
InChIKeyGJFJGIJEQRAQRK-XDOYNYLZSA-N
XLogP3.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5457886
(4Z)-1-[2-(diethylamino)ethyl]-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108648664
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620069
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620264
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620260
1-[2-(diethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627369
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620304
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640703
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620307
(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6995488
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98329861
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 126478091

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108620243) is (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1cccc(C)c1.
What is the InChIKey of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is GJFJGIJEQRAQRK-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-25(5-2)14-15-26-21(19-13-9-10-17(3)16-19)20(23(28)24(26)29)22(27)18-11-7-6-8-12-18/h6-13,16,21,27H,4-5,14-15H2,1-3H3/b22-20-.
What are the key properties of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 392.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108620243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).