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

C24H25NO6 — CID 108663415

IUPAC[4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2OC)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H25NO6/c1-4-5-14-25-21(16-10-12-17(13-11-16)31-15(2)26)20(23(28)24(25)29)22(27)18-8-6-7-9-19(18)30-3/h6-13,21,27H,4-5,14H2,1-3H3/b22-20-
InChIKeyDZRDPSZGTHNCBM-XDOYNYLZSA-N
MW423.47 g/mol
LogP3.84
Rot. Bonds7

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

[4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663415) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108663415
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2OC)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H25NO6/c1-4-5-14-25-21(16-10-12-17(13-11-16)31-15(2)26)20(23(28)24(25)29)22(27)18-8-6-7-9-19(18)30-3/h6-13,21,27H,4-5,14H2,1-3H3/b22-20-
InChIKeyDZRDPSZGTHNCBM-XDOYNYLZSA-N
XLogP3.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.84
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

(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644011
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 18828450
[4-[(3Z)-1-butyl-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663458
[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663584
[4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663509
[4-[(3Z)-1-butyl-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663426
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620813
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631487
[4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663455
(4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627826
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640648
(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635635

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108663415) is [4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2OC)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is DZRDPSZGTHNCBM-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H25NO6/c1-4-5-14-25-21(16-10-12-17(13-11-16)31-15(2)26)20(23(28)24(25)29)22(27)18-8-6-7-9-19(18)30-3/h6-13,21,27H,4-5,14H2,1-3H3/b22-20-.
What are the key properties of [4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 423.47 g/mol, XLogP of 3.84, 7 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-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).