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

C25H26N2O7 — CID 3471264

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)C(c2cccc(O)c2)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O7/c28-18-3-1-2-16(14-18)22-21(23(29)17-4-5-19-20(15-17)34-13-12-33-19)24(30)25(31)27(22)7-6-26-8-10-32-11-9-26/h1-5,14-15,22,28-29H,6-13H2
InChIKeyPXFICWDYVTYNPI-UHFFFAOYSA-N
MW466.49 g/mol
LogP1.92
Rot. Bonds5

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 3471264) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID3471264
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)C(c2cccc(O)c2)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O7/c28-18-3-1-2-16(14-18)22-21(23(29)17-4-5-19-20(15-17)34-13-12-33-19)24(30)25(31)27(22)7-6-26-8-10-32-11-9-26/h1-5,14-15,22,28-29H,6-13H2
InChIKeyPXFICWDYVTYNPI-UHFFFAOYSA-N
XLogP1.92
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98325422
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6995365
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6230229
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6238771
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 29021413
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4506550
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1388019
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3846956
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28821586
(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98329593
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98329591
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 667098

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 3471264) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCOCC2)C(c2cccc(O)c2)C1=C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is PXFICWDYVTYNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c28-18-3-1-2-16(14-18)22-21(23(29)17-4-5-19-20(15-17)34-13-12-33-19)24(30)25(31)27(22)7-6-26-8-10-32-11-9-26/h1-5,14-15,22,28-29H,6-13H2.
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 466.49 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3471264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).