(5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione

C23H25FN2O5 — CID 26370643

IUPAC(5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCNCCO)cc1
InChIInChI=1S/C23H25FN2O5/c1-2-31-18-9-5-15(6-10-18)20-19(21(28)16-3-7-17(24)8-4-16)22(29)23(30)26(20)13-11-25-12-14-27/h3-10,20,25,27-28H,2,11-14H2,1H3/t20-/m1/s1
InChIKeyFWSMYLMQYOLWMW-HXUWFJFHSA-N
MW428.46 g/mol
LogP2.23
Rot. Bonds9

About (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione

(5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 26370643) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID26370643
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name(5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCNCCO)cc1
InChIInChI=1S/C23H25FN2O5/c1-2-31-18-9-5-15(6-10-18)20-19(21(28)16-3-7-17(24)8-4-16)22(29)23(30)26(20)13-11-25-12-14-27/h3-10,20,25,27-28H,2,11-14H2,1H3/t20-/m1/s1
InChIKeyFWSMYLMQYOLWMW-HXUWFJFHSA-N
XLogP2.23
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 75686672
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 5389582
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98323298
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 23848220
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7410756
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4651284
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 95167356
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 6089695
(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694898
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5389242
(5S)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 92823341

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione (CID 26370643) is (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCNCCO)cc1.
What is the InChIKey of (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is FWSMYLMQYOLWMW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-2-31-18-9-5-15(6-10-18)20-19(21(28)16-3-7-17(24)8-4-16)22(29)23(30)26(20)13-11-25-12-14-27/h3-10,20,25,27-28H,2,11-14H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione?
(5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 428.46 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 26370643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).