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

C24H23NO7 — CID 108663475

IUPAC[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H23NO7/c1-3-4-11-25-21(15-5-8-17(9-6-15)32-14(2)26)20(23(28)24(25)29)22(27)16-7-10-18-19(12-16)31-13-30-18/h5-10,12,21,27H,3-4,11,13H2,1-2H3/b22-20-
InChIKeySPQZXAFPHAKIOL-XDOYNYLZSA-N
MW437.45 g/mol
LogP3.56
Rot. Bonds6

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

[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663475) has the molecular formula C24H23NO7 and a molecular weight of 437.45 g/mol. Its IUPAC name is [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108663475
Molecular FormulaC24H23NO7
Molecular Weight437.45 g/mol
Exact Mass437.15
IUPAC Name[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H23NO7/c1-3-4-11-25-21(15-5-8-17(9-6-15)32-14(2)26)20(23(28)24(25)29)22(27)16-7-10-18-19(12-16)31-13-30-18/h5-10,12,21,27H,3-4,11,13H2,1-2H3/b22-20-
InChIKeySPQZXAFPHAKIOL-XDOYNYLZSA-N
XLogP3.56
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108641502
[4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663488
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634876
[4-[(3Z)-1-butyl-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663458
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621395
(4E)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5290616
(4E,5R)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98399838
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4864141
[4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663455
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664666
[4-[(3Z)-1-butyl-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663426
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
CID 6220977

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108663475) is [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is SPQZXAFPHAKIOL-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H23NO7/c1-3-4-11-25-21(15-5-8-17(9-6-15)32-14(2)26)20(23(28)24(25)29)22(27)16-7-10-18-19(12-16)31-13-30-18/h5-10,12,21,27H,3-4,11,13H2,1-2H3/b22-20-.
What are the key properties of [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 437.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).