(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

C26H22N4O5 — CID 108716978

IUPAC(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3ccc(C)cc3[nH]2)ccc1O
InChIInChI=1S/C26H22N4O5/c1-3-35-20-13-16(5-7-19(20)31)22-21(23(32)15-8-10-27-11-9-15)24(33)25(34)30(22)26-28-17-6-4-14(2)12-18(17)29-26/h4-13,22,31-32H,3H2,1-2H3,(H,28,29)/b23-21+
InChIKeyVSKLNEFPGWMDNI-XTQSDGFTSA-N
MW470.49 g/mol
LogP4.00
Rot. Bonds5

About (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108716978) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
PubChem CID108716978
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3ccc(C)cc3[nH]2)ccc1O
InChIInChI=1S/C26H22N4O5/c1-3-35-20-13-16(5-7-19(20)31)22-21(23(32)15-8-10-27-11-9-15)24(33)25(34)30(22)26-28-17-6-4-14(2)12-18(17)29-26/h4-13,22,31-32H,3H2,1-2H3,(H,28,29)/b23-21+
InChIKeyVSKLNEFPGWMDNI-XTQSDGFTSA-N
XLogP4.00
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.00
H-Bond Donors ≤ 53
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'}

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Related Compounds

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108716969
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108716946
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108716956
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108716947
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594629
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594651
(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108701624
(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716901
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 108599621
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592625
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590643
(4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108716863

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108716978) is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc3ccc(C)cc3[nH]2)ccc1O.
What is the InChIKey of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is VSKLNEFPGWMDNI-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-3-35-20-13-16(5-7-19(20)31)22-21(23(32)15-8-10-27-11-9-15)24(33)25(34)30(22)26-28-17-6-4-14(2)12-18(17)29-26/h4-13,22,31-32H,3H2,1-2H3,(H,28,29)/b23-21+.
What are the key properties of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 470.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108716978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).