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

C26H21NO6 — CID 108582429

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccc(O)cc2)c1
InChIInChI=1S/C26H21NO6/c1-14-3-4-15(2)19(11-14)27-23(16-5-8-18(28)9-6-16)22(25(30)26(27)31)24(29)17-7-10-20-21(12-17)33-13-32-20/h3-12,23,28-29H,13H2,1-2H3/b24-22-
InChIKeyYUHVSHPULDEERT-GYHWCHFESA-N
MW443.46 g/mol
LogP4.36
Rot. Bonds3

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582429) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582429
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccc(O)cc2)c1
InChIInChI=1S/C26H21NO6/c1-14-3-4-15(2)19(11-14)27-23(16-5-8-18(28)9-6-16)22(25(30)26(27)31)24(29)17-7-10-20-21(12-17)33-13-32-20/h3-12,23,28-29H,13H2,1-2H3/b24-22-
InChIKeyYUHVSHPULDEERT-GYHWCHFESA-N
XLogP4.36
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.36
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-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582441
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108598820
(4E)-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108582379
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583124
(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-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638470
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654426
(4Z)-1-(2,5-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638693
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638739
(4E)-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108582900
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108678979
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582728

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582429) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YUHVSHPULDEERT-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21NO6/c1-14-3-4-15(2)19(11-14)27-23(16-5-8-18(28)9-6-16)22(25(30)26(27)31)24(29)17-7-10-20-21(12-17)33-13-32-20/h3-12,23,28-29H,13H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 443.46 g/mol, XLogP of 4.36, 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-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).