[4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C25H25NO6 — CID 108663488

IUPAC[4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H25NO6/c1-3-4-12-26-22(16-5-8-19(9-6-16)32-15(2)27)21(24(29)25(26)30)23(28)18-7-10-20-17(14-18)11-13-31-20/h5-10,14,22,28H,3-4,11-13H2,1-2H3/b23-21-
InChIKeyGILGKWKZCUWPBS-LNVKXUELSA-N
MW435.48 g/mol
LogP3.77
Rot. Bonds6

About [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663488) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108663488
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name[4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H25NO6/c1-3-4-12-26-22(16-5-8-19(9-6-16)32-15(2)27)21(24(29)25(26)30)23(28)18-7-10-20-17(14-18)11-13-31-20/h5-10,14,22,28H,3-4,11-13H2,1-2H3/b23-21-
InChIKeyGILGKWKZCUWPBS-LNVKXUELSA-N
XLogP3.77
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663475
(4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621320
(4Z)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641598
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108649969
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595668
[4-[(3Z)-1-butyl-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663458
[3-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611357
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 108640358
4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689143
(4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627899
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108581749
(4Z)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641148

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108663488) is [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is GILGKWKZCUWPBS-LNVKXUELSA-N. The full InChI is InChI=1S/C25H25NO6/c1-3-4-12-26-22(16-5-8-19(9-6-16)32-15(2)27)21(24(29)25(26)30)23(28)18-7-10-20-17(14-18)11-13-31-20/h5-10,14,22,28H,3-4,11-13H2,1-2H3/b23-21-.
What are the key properties of [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 435.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).