(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C26H23N3O5 — CID 108609873

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(C)o2)cc1C
InChIInChI=1S/C26H23N3O5/c1-4-33-19-12-10-16(13-14(19)2)23(30)21-22(20-11-9-15(3)34-20)29(25(32)24(21)31)26-27-17-7-5-6-8-18(17)28-26/h5-13,22,30H,4H2,1-3H3,(H,27,28)/b23-21+
InChIKeyGWACKVOBYQWVEL-XTQSDGFTSA-N
MW457.49 g/mol
LogP4.80
Rot. Bonds5

About (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609873) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108609873
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(C)o2)cc1C
InChIInChI=1S/C26H23N3O5/c1-4-33-19-12-10-16(13-14(19)2)23(30)21-22(20-11-9-15(3)34-20)29(25(32)24(21)31)26-27-17-7-5-6-8-18(17)28-26/h5-13,22,30H,4H2,1-3H3,(H,27,28)/b23-21+
InChIKeyGWACKVOBYQWVEL-XTQSDGFTSA-N
XLogP4.80
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.80
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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609912
(4Z)-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658626
(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)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609848
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609090
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603291
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659587
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701524
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588691
(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716901
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711494
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608767

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609873) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(C)o2)cc1C.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GWACKVOBYQWVEL-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-4-33-19-12-10-16(13-14(19)2)23(30)21-22(20-11-9-15(3)34-20)29(25(32)24(21)31)26-27-17-7-5-6-8-18(17)28-26/h5-13,22,30H,4H2,1-3H3,(H,27,28)/b23-21+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 457.49 g/mol, XLogP of 4.80, 5 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-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).