(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C26H20F3NO5 — CID 108708022

IUPAC(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C26H20F3NO5/c1-14-3-4-15(2)20(13-14)23(32)21-22(16-5-9-18(31)10-6-16)30(25(34)24(21)33)17-7-11-19(12-8-17)35-26(27,28)29/h3-13,22,31-32H,1-2H3/b23-21+
InChIKeyBINOEIVKFDPXTF-XTQSDGFTSA-N
MW483.44 g/mol
LogP5.53
Rot. Bonds4

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108708022) has the molecular formula C26H20F3NO5 and a molecular weight of 483.44 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108708022
Molecular FormulaC26H20F3NO5
Molecular Weight483.44 g/mol
Exact Mass483.13
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C26H20F3NO5/c1-14-3-4-15(2)20(13-14)23(32)21-22(16-5-9-18(31)10-6-16)30(25(34)24(21)33)17-7-11-19(12-8-17)35-26(27,28)29/h3-13,22,31-32H,1-2H3/b23-21+
InChIKeyBINOEIVKFDPXTF-XTQSDGFTSA-N
XLogP5.53
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.53
H-Bond Donors ≤ 52
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

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108697114
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108708045
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108708055
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108708001
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616537
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673653
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669599
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616820
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108708059
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586057
4-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576351
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616788

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108708022) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is BINOEIVKFDPXTF-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H20F3NO5/c1-14-3-4-15(2)20(13-14)23(32)21-22(16-5-9-18(31)10-6-16)30(25(34)24(21)33)17-7-11-19(12-8-17)35-26(27,28)29/h3-13,22,31-32H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 483.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108708022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).