(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C25H18F3NO4 — CID 41042862

IUPAC(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H18F3NO4/c1-33-19-12-10-16(11-13-19)22(30)20-21(15-6-3-2-4-7-15)29(24(32)23(20)31)18-9-5-8-17(14-18)25(26,27)28/h2-14,21,30H,1H3/t21-/m0/s1
InChIKeyKIWNUPNLSHYUNY-NRFANRHFSA-N
MW453.42 g/mol
LogP5.34
Rot. Bonds4

About (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 41042862) has the molecular formula C25H18F3NO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID41042862
Molecular FormulaC25H18F3NO4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Name(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H18F3NO4/c1-33-19-12-10-16(11-13-19)22(30)20-21(15-6-3-2-4-7-15)29(24(32)23(20)31)18-9-5-8-17(14-18)25(26,27)28/h2-14,21,30H,1H3/t21-/m0/s1
InChIKeyKIWNUPNLSHYUNY-NRFANRHFSA-N
XLogP5.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.34
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

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3321851
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5435305
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 40936943
4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3734576
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699433
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699430
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 6008757
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98317819
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 6996630
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5291868
(4E)-1-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575382

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 41042862) is (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is KIWNUPNLSHYUNY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H18F3NO4/c1-33-19-12-10-16(11-13-19)22(30)20-21(15-6-3-2-4-7-15)29(24(32)23(20)31)18-9-5-8-17(14-18)25(26,27)28/h2-14,21,30H,1H3/t21-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 453.42 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 41042862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).