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

C26H25FN2O4 — CID 4632392

IUPAC5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C26H25FN2O4/c1-3-28(4-2)20-13-9-17(10-14-20)23-22(24(30)18-7-11-19(27)12-8-18)25(31)26(32)29(23)16-21-6-5-15-33-21/h5-15,23,30H,3-4,16H2,1-2H3
InChIKeyCOHOGAQCJAVMDJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.89
Rot. Bonds7

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

5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4632392) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4632392
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C26H25FN2O4/c1-3-28(4-2)20-13-9-17(10-14-20)23-22(24(30)18-7-11-19(27)12-8-18)25(31)26(32)29(23)16-21-6-5-15-33-21/h5-15,23,30H,3-4,16H2,1-2H3
InChIKeyCOHOGAQCJAVMDJ-UHFFFAOYSA-N
XLogP4.89
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-(diethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4632389
(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6121259
5-[4-(diethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4710906
(5S)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411557
5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3478850
(5S)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7432126
(4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6283105
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3705450
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108690982
(5R)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 27302941
5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2935456
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 4632392) is 5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of 5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is COHOGAQCJAVMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-3-28(4-2)20-13-9-17(10-14-20)23-22(24(30)18-7-11-19(27)12-8-18)25(31)26(32)29(23)16-21-6-5-15-33-21/h5-15,23,30H,3-4,16H2,1-2H3.
What are the key properties of 5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 448.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4632392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).