(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C23H25FN2O5 — CID 5447624

IUPAC(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1
InChIInChI=1S/C23H25FN2O5/c1-15-3-8-18(31-15)20-19(21(27)16-4-6-17(24)7-5-16)22(28)23(29)26(20)10-2-9-25-11-13-30-14-12-25/h3-8,20,27H,2,9-14H2,1H3/b21-19+/t20-/m0/s1
InChIKeyGTDSUVHGKREZPF-NHFXJNLRSA-N
MW428.46 g/mol
LogP2.87
Rot. Bonds6

About (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 5447624) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID5447624
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1
InChIInChI=1S/C23H25FN2O5/c1-15-3-8-18(31-15)20-19(21(27)16-4-6-17(24)7-5-16)22(28)23(29)26(20)10-2-9-25-11-13-30-14-12-25/h3-8,20,27H,2,9-14H2,1H3/b21-19+/t20-/m0/s1
InChIKeyGTDSUVHGKREZPF-NHFXJNLRSA-N
XLogP2.87
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375374
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4863991
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447507
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447511
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1277981
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98374846
(4E,5R)-5-(2-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98377188
(4E,5S)-5-(2-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98377187
5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3734352
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98350732
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2945542
(5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28699171

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 5447624) is (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1.
What is the InChIKey of (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is GTDSUVHGKREZPF-NHFXJNLRSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-15-3-8-18(31-15)20-19(21(27)16-4-6-17(24)7-5-16)22(28)23(29)26(20)10-2-9-25-11-13-30-14-12-25/h3-8,20,27H,2,9-14H2,1H3/b21-19+/t20-/m0/s1.
What are the key properties of (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 428.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5447624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).