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

C21H20FNO4 — CID 7409371

IUPAC(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO4/c1-13-3-5-15(6-4-13)19(25)17-18(14-7-9-16(22)10-8-14)23(11-2-12-24)21(27)20(17)26/h3-10,18,24-25H,2,11-12H2,1H3/t18-/m0/s1
InChIKeyRETOVWIILAIDKK-SFHVURJKSA-N
MW369.39 g/mol
LogP2.94
Rot. Bonds5

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

(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione (PubChem CID 7409371) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
PubChem CID7409371
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO4/c1-13-3-5-15(6-4-13)19(25)17-18(14-7-9-16(22)10-8-14)23(11-2-12-24)21(27)20(17)26/h3-10,18,24-25H,2,11-12H2,1H3/t18-/m0/s1
InChIKeyRETOVWIILAIDKK-SFHVURJKSA-N
XLogP2.94
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.94
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

5-(4-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3740606
(5R)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1050151
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447507
(5R)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6996035
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 7395186
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98328943
(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 939792
(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5425441
1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3465363
2-[(2R)-2-(4-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
CID 7422920
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7403969

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione (CID 7409371) is (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The InChIKey is RETOVWIILAIDKK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-13-3-5-15(6-4-13)19(25)17-18(14-7-9-16(22)10-8-14)23(11-2-12-24)21(27)20(17)26/h3-10,18,24-25H,2,11-12H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione has a molecular weight of 369.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7409371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).