1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H21NO6 — CID 3818774

IUPAC1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)C(c2ccc(O)cc2)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H21NO6/c28-19-9-6-17(7-10-19)23-22(24(29)18-8-11-20-21(14-18)33-13-12-32-20)25(30)26(31)27(23)15-16-4-2-1-3-5-16/h1-11,14,23,28-29H,12-13,15H2
InChIKeyPFTNXFDMVTZIQE-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.79
Rot. Bonds4

About 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3818774) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID3818774
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)C(c2ccc(O)cc2)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H21NO6/c28-19-9-6-17(7-10-19)23-22(24(29)18-8-11-20-21(14-18)33-13-12-32-20)25(30)26(31)27(23)15-16-4-2-1-3-5-16/h1-11,14,23,28-29H,12-13,15H2
InChIKeyPFTNXFDMVTZIQE-UHFFFAOYSA-N
XLogP3.79
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.79
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

1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 5208242
(5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 41064790
(4E,5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98307367
(4E,5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98381288
1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 4678372
(4E,5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190275
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6135924
1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3805727
(5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 94483867
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709008
1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4508025
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616257

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 3818774) is 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccc2)C(c2ccc(O)cc2)C1=C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PFTNXFDMVTZIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c28-19-9-6-17(7-10-19)23-22(24(29)18-8-11-20-21(14-18)33-13-12-32-20)25(30)26(31)27(23)15-16-4-2-1-3-5-16/h1-11,14,23,28-29H,12-13,15H2.
What are the key properties of 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 443.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3818774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).