(4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C22H22N2O4 — CID 108627899

IUPAC(4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccccn1
InChIInChI=1S/C22H22N2O4/c1-2-3-11-24-19(16-6-4-5-10-23-16)18(21(26)22(24)27)20(25)15-7-8-17-14(13-15)9-12-28-17/h4-8,10,13,19,25H,2-3,9,11-12H2,1H3/b20-18-
InChIKeyAWMPBLSVTQFUEY-ZZEZOPTASA-N
MW378.43 g/mol
LogP3.24
Rot. Bonds5

About (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108627899) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108627899
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccccn1
InChIInChI=1S/C22H22N2O4/c1-2-3-11-24-19(16-6-4-5-10-23-16)18(21(26)22(24)27)20(25)15-7-8-17-14(13-15)9-12-28-17/h4-8,10,13,19,25H,2-3,9,11-12H2,1H3/b20-18-
InChIKeyAWMPBLSVTQFUEY-ZZEZOPTASA-N
XLogP3.24
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628400
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108627346
[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-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589741
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7472459
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3832579
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 108640358
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 42952172
(4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589480
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626738
ethyl 4-[[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692362
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628399

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108627899) is (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccccn1.
What is the InChIKey of (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is AWMPBLSVTQFUEY-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-3-11-24-19(16-6-4-5-10-23-16)18(21(26)22(24)27)20(25)15-7-8-17-14(13-15)9-12-28-17/h4-8,10,13,19,25H,2-3,9,11-12H2,1H3/b20-18-.
What are the key properties of (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 378.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108627899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).