[5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate

C26H28N2O8 — CID 108696834

IUPAC[5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC(C)=O
InChIInChI=1S/C26H28N2O8/c1-15(29)36-21-13-16(5-7-18(21)33-4)23-22(25(31)26(32)28(23)10-9-27(2)3)24(30)17-6-8-19-20(14-17)35-12-11-34-19/h5-8,13-14,23,30H,9-12H2,1-4H3/b24-22+
InChIKeyBILYSYHXPPYVHW-ZNTNEXAZSA-N
MW496.52 g/mol
LogP2.38
Rot. Bonds7

About [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate

[5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (PubChem CID 108696834) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
PubChem CID108696834
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name[5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC(C)=O
InChIInChI=1S/C26H28N2O8/c1-15(29)36-21-13-16(5-7-18(21)33-4)23-22(25(31)26(32)28(23)10-9-27(2)3)24(30)17-6-8-19-20(14-17)35-12-11-34-19/h5-8,13-14,23,30H,9-12H2,1-4H3/b24-22+
InChIKeyBILYSYHXPPYVHW-ZNTNEXAZSA-N
XLogP2.38
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6132589
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108693651
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28762840
[5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696903
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 27350439
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3495086
[5-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696830
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 5189206
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 40984665
[5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696841
[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696875

Frequently Asked Questions

What is the IUPAC name of [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (CID 108696834) is [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC(C)=O.
What is the InChIKey of [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?
The InChIKey is BILYSYHXPPYVHW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28N2O8/c1-15(29)36-21-13-16(5-7-18(21)33-4)23-22(25(31)26(32)28(23)10-9-27(2)3)24(30)17-6-8-19-20(14-17)35-12-11-34-19/h5-8,13-14,23,30H,9-12H2,1-4H3/b24-22+.
What are the key properties of [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?
[5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 496.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108696834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).