(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione

C24H17NO6 — CID 108638470

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2O)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17NO6/c26-17-9-5-4-8-16(17)25-21(14-6-2-1-3-7-14)20(23(28)24(25)29)22(27)15-10-11-18-19(12-15)31-13-30-18/h1-12,21,26-27H,13H2/b22-20-
InChIKeyVHWCLJJFYXOTAS-XDOYNYLZSA-N
MW415.40 g/mol
LogP3.75
Rot. Bonds3

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638470) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108638470
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2O)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17NO6/c26-17-9-5-4-8-16(17)25-21(14-6-2-1-3-7-14)20(23(28)24(25)29)22(27)15-10-11-18-19(12-15)31-13-30-18/h1-12,21,26-27H,13H2/b22-20-
InChIKeyVHWCLJJFYXOTAS-XDOYNYLZSA-N
XLogP3.75
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.75
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]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625769
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658445
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108598820
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598303
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633595
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583124
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702143
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108585598
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583211
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582429
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579023
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598284

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione (CID 108638470) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2O)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is VHWCLJJFYXOTAS-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H17NO6/c26-17-9-5-4-8-16(17)25-21(14-6-2-1-3-7-14)20(23(28)24(25)29)22(27)15-10-11-18-19(12-15)31-13-30-18/h1-12,21,26-27H,13H2/b22-20-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 415.40 g/mol, XLogP of 3.75, 3 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]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).