(4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C26H20N4O4 — CID 108590609

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2ccccn2)/C1=C(\O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C26H20N4O4/c31-23(16-10-11-20-15(14-16)6-5-13-34-20)21-22(19-9-3-4-12-27-19)30(25(33)24(21)32)26-28-17-7-1-2-8-18(17)29-26/h1-4,7-12,14,22,31H,5-6,13H2,(H,28,29)/b23-21+
InChIKeyJSBUPYCYXZKLOO-XTQSDGFTSA-N
MW452.47 g/mol
LogP3.91
Rot. Bonds3

About (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590609) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590609
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2ccccn2)/C1=C(\O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C26H20N4O4/c31-23(16-10-11-20-15(14-16)6-5-13-34-20)21-22(19-9-3-4-12-27-19)30(25(33)24(21)32)26-28-17-7-1-2-8-18(17)29-26/h1-4,7-12,14,22,31H,5-6,13H2,(H,28,29)/b23-21+
InChIKeyJSBUPYCYXZKLOO-XTQSDGFTSA-N
XLogP3.91
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
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'}

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Related Compounds

(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590579
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625781
(4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605624
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626650
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589740
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628399
(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
(4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589480
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590575
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625260
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626738
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592696

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590609) is (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2ccccn2)/C1=C(\O)c1ccc2c(c1)CCCO2.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is JSBUPYCYXZKLOO-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-23(16-10-11-20-15(14-16)6-5-13-34-20)21-22(19-9-3-4-12-27-19)30(25(33)24(21)32)26-28-17-7-1-2-8-18(17)29-26/h1-4,7-12,14,22,31H,5-6,13H2,(H,28,29)/b23-21+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 452.47 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).