(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C25H20FNO4 — CID 1356409

IUPAC(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FNO4/c1-2-31-20-14-12-19(13-15-20)27-22(16-8-10-18(26)11-9-16)21(24(29)25(27)30)23(28)17-6-4-3-5-7-17/h3-15,22,28H,2H2,1H3/t22-/m1/s1
InChIKeyLQFGPOWYEJAHEM-JOCHJYFZSA-N
MW417.44 g/mol
LogP4.85
Rot. Bonds5

About (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1356409) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID1356409
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FNO4/c1-2-31-20-14-12-19(13-15-20)27-22(16-8-10-18(26)11-9-16)21(24(29)25(27)30)23(28)17-6-4-3-5-7-17/h3-15,22,28H,2H2,1H3/t22-/m1/s1
InChIKeyLQFGPOWYEJAHEM-JOCHJYFZSA-N
XLogP4.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98336095
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600787
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40555889
(4E)-1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681211
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679449
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597852
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594808
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3626285

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 1356409) is (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is LQFGPOWYEJAHEM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20FNO4/c1-2-31-20-14-12-19(13-15-20)27-22(16-8-10-18(26)11-9-16)21(24(29)25(27)30)23(28)17-6-4-3-5-7-17/h3-15,22,28H,2H2,1H3/t22-/m1/s1.
What are the key properties of (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 417.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1356409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).