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

C22H22N2O5 — CID 108663455

IUPAC[4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H22N2O5/c1-3-4-13-24-19(15-5-7-17(8-6-15)29-14(2)25)18(21(27)22(24)28)20(26)16-9-11-23-12-10-16/h5-12,19,26H,3-4,13H2,1-2H3/b20-18-
InChIKeyKYXQXIWSDYIUIZ-ZZEZOPTASA-N
MW394.43 g/mol
LogP3.23
Rot. Bonds6

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

[4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663455) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108663455
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H22N2O5/c1-3-4-13-24-19(15-5-7-17(8-6-15)29-14(2)25)18(21(27)22(24)28)20(26)16-9-11-23-12-10-16/h5-12,19,26H,3-4,13H2,1-2H3/b20-18-
InChIKeyKYXQXIWSDYIUIZ-ZZEZOPTASA-N
XLogP3.23
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.23
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)-1-butyl-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663458
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635044
(4E)-5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6294782
[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663475
(4E)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6294872
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635028
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 664934
[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663552
1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4537104
[4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663415
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611162
[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611066

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108663455) is [4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is KYXQXIWSDYIUIZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-4-13-24-19(15-5-7-17(8-6-15)29-14(2)25)18(21(27)22(24)28)20(26)16-9-11-23-12-10-16/h5-12,19,26H,3-4,13H2,1-2H3/b20-18-.
What are the key properties of [4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-1-butyl-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 394.43 g/mol, XLogP of 3.23, 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-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).