(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C20H19NO4 — CID 5425441

IUPAC(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c1-13-7-9-15(10-8-13)18(23)16-17(14-5-3-2-4-6-14)21(11-12-22)20(25)19(16)24/h2-10,17,22-23H,11-12H2,1H3/b18-16+/t17-/m0/s1
InChIKeyAGZUQZWMDCHGJD-HVESIFNPSA-N
MW337.38 g/mol
LogP2.41
Rot. Bonds4

About (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 5425441) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID5425441
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c1-13-7-9-15(10-8-13)18(23)16-17(14-5-3-2-4-6-14)21(11-12-22)20(25)19(16)24/h2-10,17,22-23H,11-12H2,1H3/b18-16+/t17-/m0/s1
InChIKeyAGZUQZWMDCHGJD-HVESIFNPSA-N
XLogP2.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 939792
1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3465363
(4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5308306
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7403969
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1112523
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 7584082
6-[(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5345304
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 790674
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 7409371
3-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98512563
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]-5-phenylpyrrolidine-2,3-dione
CID 1071466

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 5425441) is (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is AGZUQZWMDCHGJD-HVESIFNPSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-7-9-15(10-8-13)18(23)16-17(14-5-3-2-4-6-14)21(11-12-22)20(25)19(16)24/h2-10,17,22-23H,11-12H2,1H3/b18-16+/t17-/m0/s1.
What are the key properties of (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 337.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 5425441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).