(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C26H18F3NO6 — CID 108709008

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H18F3NO6/c27-26(28,29)17-3-1-2-14(10-17)12-30-22(15-4-7-18(31)8-5-15)21(24(33)25(30)34)23(32)16-6-9-19-20(11-16)36-13-35-19/h1-11,22,31-32H,12-13H2/b23-21-
InChIKeyBRLQRYGTSDCKLO-LNVKXUELSA-N
MW497.43 g/mol
LogP4.76
Rot. Bonds4

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108709008) has the molecular formula C26H18F3NO6 and a molecular weight of 497.43 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108709008
Molecular FormulaC26H18F3NO6
Molecular Weight497.43 g/mol
Exact Mass497.11
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H18F3NO6/c27-26(28,29)17-3-1-2-14(10-17)12-30-22(15-4-7-18(31)8-5-15)21(24(33)25(30)34)23(32)16-6-9-19-20(11-16)36-13-35-19/h1-11,22,31-32H,12-13H2/b23-21-
InChIKeyBRLQRYGTSDCKLO-LNVKXUELSA-N
XLogP4.76
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692089
1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3818774
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692650
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699656
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108719693
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709001
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709011
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694546
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616305
1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 5208242
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694547
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4864153

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108709008) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is BRLQRYGTSDCKLO-LNVKXUELSA-N. The full InChI is InChI=1S/C26H18F3NO6/c27-26(28,29)17-3-1-2-14(10-17)12-30-22(15-4-7-18(31)8-5-15)21(24(33)25(30)34)23(32)16-6-9-19-20(11-16)36-13-35-19/h1-11,22,31-32H,12-13H2/b23-21-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 497.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108709008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).