(4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C26H19N3O5 — CID 108605624

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)CCO2
InChIInChI=1S/C26H19N3O5/c30-17-5-3-4-15(13-17)22-21(23(31)16-8-9-20-14(12-16)10-11-34-20)24(32)25(33)29(22)26-27-18-6-1-2-7-19(18)28-26/h1-9,12-13,22,30-31H,10-11H2,(H,27,28)/b23-21+
InChIKeyBKKGPMPLIPSSOG-XTQSDGFTSA-N
MW453.45 g/mol
LogP3.83
Rot. Bonds3

About (4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605624) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108605624
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)CCO2
InChIInChI=1S/C26H19N3O5/c30-17-5-3-4-15(13-17)22-21(23(31)16-8-9-20-14(12-16)10-11-34-20)24(32)25(33)29(22)26-27-18-6-1-2-7-19(18)28-26/h1-9,12-13,22,30-31H,10-11H2,(H,27,28)/b23-21+
InChIKeyBKKGPMPLIPSSOG-XTQSDGFTSA-N
XLogP3.83
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.83
H-Bond Donors ≤ 53
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-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590609
(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
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647484
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585224
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647397
(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
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605621
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108711438
(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583422
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583459
(4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681848
(4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108701552

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)CCO2.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BKKGPMPLIPSSOG-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H19N3O5/c30-17-5-3-4-15(13-17)22-21(23(31)16-8-9-20-14(12-16)10-11-34-20)24(32)25(33)29(22)26-27-18-6-1-2-7-19(18)28-26/h1-9,12-13,22,30-31H,10-11H2,(H,27,28)/b23-21+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 453.45 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).