4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C28H20FNO5 — CID 4633017

IUPAC4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2cccc(Oc3ccccc3)c2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C28H20FNO5/c29-20-13-11-18(12-14-20)26(31)24-25(30(28(33)27(24)32)17-23-10-5-15-34-23)19-6-4-9-22(16-19)35-21-7-2-1-3-8-21/h1-16,25,31H,17H2
InChIKeyRZKFKCGYFVFWQN-UHFFFAOYSA-N
MW469.47 g/mol
LogP5.83
Rot. Bonds6

About 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4633017) has the molecular formula C28H20FNO5 and a molecular weight of 469.47 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID4633017
Molecular FormulaC28H20FNO5
Molecular Weight469.47 g/mol
Exact Mass469.13
IUPAC Name4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2cccc(Oc3ccccc3)c2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C28H20FNO5/c29-20-13-11-18(12-14-20)26(31)24-25(30(28(33)27(24)32)17-23-10-5-15-34-23)19-6-4-9-22(16-19)35-21-7-2-1-3-8-21/h1-16,25,31H,17H2
InChIKeyRZKFKCGYFVFWQN-UHFFFAOYSA-N
XLogP5.83
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
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

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4633387
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6015061
1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4121463
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4634698
(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6121259
1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4699024
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 40637419
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108712405
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7082493
(5S)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411557
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7074297
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 27302656

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 4633017) is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccco2)C(c2cccc(Oc3ccccc3)c2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RZKFKCGYFVFWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FNO5/c29-20-13-11-18(12-14-20)26(31)24-25(30(28(33)27(24)32)17-23-10-5-15-34-23)19-6-4-9-22(16-19)35-21-7-2-1-3-8-21/h1-16,25,31H,17H2.
What are the key properties of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 469.47 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4633017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).