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

C24H26FNO5 — CID 95167356

IUPAC(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H26FNO5/c1-3-30-15-5-14-26-21(16-6-10-18(25)11-7-16)20(23(28)24(26)29)22(27)17-8-12-19(13-9-17)31-4-2/h6-13,21,27H,3-5,14-15H2,1-2H3/t21-/m1/s1
InChIKeyHVSLBTZHKIXPAT-OAQYLSRUSA-N
MW427.47 g/mol
LogP4.07
Rot. Bonds9

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

(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 95167356) has the molecular formula C24H26FNO5 and a molecular weight of 427.47 g/mol. Its IUPAC name is (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID95167356
Molecular FormulaC24H26FNO5
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H26FNO5/c1-3-30-15-5-14-26-21(16-6-10-18(25)11-7-16)20(23(28)24(26)29)22(27)17-8-12-19(13-9-17)31-4-2/h6-13,21,27H,3-5,14-15H2,1-2H3/t21-/m1/s1
InChIKeyHVSLBTZHKIXPAT-OAQYLSRUSA-N
XLogP4.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione
CID 95167370
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4651284
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7410756
(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
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 5389582
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5389242
(4Z)-5-(4-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108636257
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 6089695
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108643416
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98350732

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 95167356) is (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is CCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is HVSLBTZHKIXPAT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26FNO5/c1-3-30-15-5-14-26-21(16-6-10-18(25)11-7-16)20(23(28)24(26)29)22(27)17-8-12-19(13-9-17)31-4-2/h6-13,21,27H,3-5,14-15H2,1-2H3/t21-/m1/s1.
What are the key properties of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 427.47 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 95167356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).