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

C23H25NO5 — CID 1071517

IUPAC(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@H](C)O)cc1
InChIInChI=1S/C23H25NO5/c1-4-29-18-11-9-16(10-12-18)20-19(21(26)17-7-5-14(2)6-8-17)22(27)23(28)24(20)13-15(3)25/h5-12,15,20,25-26H,4,13H2,1-3H3/t15-,20-/m0/s1
InChIKeyYOIUOAHQLCKSOQ-YWZLYKJASA-N
MW395.46 g/mol
LogP3.20
Rot. Bonds6

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

(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione (PubChem CID 1071517) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
PubChem CID1071517
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@H](C)O)cc1
InChIInChI=1S/C23H25NO5/c1-4-29-18-11-9-16(10-12-18)20-19(21(26)17-7-5-14(2)6-8-17)22(27)23(28)24(20)13-15(3)25/h5-12,15,20,25-26H,4,13H2,1-3H3/t15-,20-/m0/s1
InChIKeyYOIUOAHQLCKSOQ-YWZLYKJASA-N
XLogP3.20
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]-5-phenylpyrrolidine-2,3-dione
CID 1071466
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1071547
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689286
(4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 46949369
3-[(2R)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7371727
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98382486
(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 17038323
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624803
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-(3-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 52937105
(4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
CID 52937317
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621378

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione (CID 1071517) is (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione is CCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@H](C)O)cc1.
What is the InChIKey of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione?
The InChIKey is YOIUOAHQLCKSOQ-YWZLYKJASA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-29-18-11-9-16(10-12-18)20-19(21(26)17-7-5-14(2)6-8-17)22(27)23(28)24(20)13-15(3)25/h5-12,15,20,25-26H,4,13H2,1-3H3/t15-,20-/m0/s1.
What are the key properties of (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione?
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione has a molecular weight of 395.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1071517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).