(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C26H23N3O5 — CID 108608777

IUPAC(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4[nH]3)C2c2ccco2)c1
InChIInChI=1S/C26H23N3O5/c1-4-33-17-8-5-7-16(13-17)23(30)21-22(20-9-6-10-34-20)29(25(32)24(21)31)26-27-18-11-14(2)15(3)12-19(18)28-26/h5-13,22,30H,4H2,1-3H3,(H,27,28)/b23-21+
InChIKeyNFSZZPAJMANWJO-XTQSDGFTSA-N
MW457.49 g/mol
LogP4.80
Rot. Bonds5

About (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608777) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108608777
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4[nH]3)C2c2ccco2)c1
InChIInChI=1S/C26H23N3O5/c1-4-33-17-8-5-7-16(13-17)23(30)21-22(20-9-6-10-34-20)29(25(32)24(21)31)26-27-18-11-14(2)15(3)12-19(18)28-26/h5-13,22,30H,4H2,1-3H3,(H,27,28)/b23-21+
InChIKeyNFSZZPAJMANWJO-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)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108608772
(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
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608798
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108608724
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108657451
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608769
(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108701624
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724986
4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655472
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608908
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608874
(4Z)-1-(4-ethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108654343

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108608777) is (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4[nH]3)C2c2ccco2)c1.
What is the InChIKey of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is NFSZZPAJMANWJO-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-4-33-17-8-5-7-16(13-17)23(30)21-22(20-9-6-10-34-20)29(25(32)24(21)31)26-27-18-11-14(2)15(3)12-19(18)28-26/h5-13,22,30H,4H2,1-3H3,(H,27,28)/b23-21+.
What are the key properties of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-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-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).