(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C23H26N2O3 — CID 5457886

IUPAC(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-3-24(4-2)15-16-25-20(17-11-7-5-8-12-17)19(22(27)23(25)28)21(26)18-13-9-6-10-14-18/h5-14,20,26H,3-4,15-16H2,1-2H3/b21-19+/t20-/m1/s1
InChIKeySNROMZNIKATNNH-YDJIHCHBSA-N
MW378.47 g/mol
LogP3.45
Rot. Bonds7

About (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 5457886) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID5457886
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-3-24(4-2)15-16-25-20(17-11-7-5-8-12-17)19(22(27)23(25)28)21(26)18-13-9-6-10-14-18/h5-14,20,26H,3-4,15-16H2,1-2H3/b21-19+/t20-/m1/s1
InChIKeySNROMZNIKATNNH-YDJIHCHBSA-N
XLogP3.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.45
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

(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6995488
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 126478091
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620243
(4Z)-1-[2-(diethylamino)ethyl]-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108648664
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640703
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6254511
1-[2-(diethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627369
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1331978
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 27302783
(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6199486
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 981447
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
CID 163330122

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 5457886) is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is SNROMZNIKATNNH-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-24(4-2)15-16-25-20(17-11-7-5-8-12-17)19(22(27)23(25)28)21(26)18-13-9-6-10-14-18/h5-14,20,26H,3-4,15-16H2,1-2H3/b21-19+/t20-/m1/s1.
What are the key properties of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 378.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 5457886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).