3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid

C26H15F6NO5 — CID 139033283

IUPAC3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)C(c2cccc(C(F)(F)F)c2)C1=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H15F6NO5/c27-25(28,29)16-7-1-4-13(10-16)20-19(21(34)14-5-2-8-17(11-14)26(30,31)32)22(35)23(36)33(20)18-9-3-6-15(12-18)24(37)38/h1-12,20,34H,(H,37,38)
InChIKeyWGXVSGDWZNHPMS-UHFFFAOYSA-N
MW535.40 g/mol
LogP6.05
Rot. Bonds4

About 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid

3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 139033283) has the molecular formula C26H15F6NO5 and a molecular weight of 535.40 g/mol. Its IUPAC name is 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
PubChem CID139033283
Molecular FormulaC26H15F6NO5
Molecular Weight535.40 g/mol
Exact Mass535.09
IUPAC Name3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)C(c2cccc(C(F)(F)F)c2)C1=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H15F6NO5/c27-25(28,29)16-7-1-4-13(10-16)20-19(21(34)14-5-2-8-17(11-14)26(30,31)32)22(35)23(36)33(20)18-9-3-6-15(12-18)24(37)38/h1-12,20,34H,(H,37,38)
InChIKeyWGXVSGDWZNHPMS-UHFFFAOYSA-N
XLogP6.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.40
LogP ≤ 56.05
H-Bond Donors ≤ 52
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,5R)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5435305
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 7462071
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 40936943
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5336879
4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3734576
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 6008757
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108670333
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682139
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41042862
3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 40875505
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98317819
(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 6996630

Frequently Asked Questions

What is the IUPAC name of 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid (CID 139033283) is 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid is O=C1C(=O)N(c2cccc(C(=O)O)c2)C(c2cccc(C(F)(F)F)c2)C1=C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is WGXVSGDWZNHPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F6NO5/c27-25(28,29)16-7-1-4-13(10-16)20-19(21(34)14-5-2-8-17(11-14)26(30,31)32)22(35)23(36)33(20)18-9-3-6-15(12-18)24(37)38/h1-12,20,34H,(H,37,38).
What are the key properties of 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid?
3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 535.40 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 139033283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).