(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C23H16FN3O5 — CID 108608908

IUPAC(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccco2)cc1
InChIInChI=1S/C23H16FN3O5/c1-31-14-7-4-12(5-8-14)20(28)18-19(17-3-2-10-32-17)27(22(30)21(18)29)23-25-15-9-6-13(24)11-16(15)26-23/h2-11,19,28H,1H3,(H,25,26)/b20-18+
InChIKeyUDZPRWDJZXYLKZ-CZIZESTLSA-N
MW433.40 g/mol
LogP3.93
Rot. Bonds4

About (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108608908) has the molecular formula C23H16FN3O5 and a molecular weight of 433.40 g/mol. Its IUPAC name is (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108608908
Molecular FormulaC23H16FN3O5
Molecular Weight433.40 g/mol
Exact Mass433.11
IUPAC Name(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccco2)cc1
InChIInChI=1S/C23H16FN3O5/c1-31-14-7-4-12(5-8-14)20(28)18-19(17-3-2-10-32-17)27(22(30)21(18)29)23-25-15-9-6-13(24)11-16(15)26-23/h2-11,19,28H,1H3,(H,25,26)/b20-18+
InChIKeyUDZPRWDJZXYLKZ-CZIZESTLSA-N
XLogP3.93
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.93
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-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608874
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108657494
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108608888
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108608724
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108608772
(4Z)-1-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606813
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108657488
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698436
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108657487
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 108599758
5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3414559
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698451

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108608908) is (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccco2)cc1.
What is the InChIKey of (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UDZPRWDJZXYLKZ-CZIZESTLSA-N. The full InChI is InChI=1S/C23H16FN3O5/c1-31-14-7-4-12(5-8-14)20(28)18-19(17-3-2-10-32-17)27(22(30)21(18)29)23-25-15-9-6-13(24)11-16(15)26-23/h2-11,19,28H,1H3,(H,25,26)/b20-18+.
What are the key properties of (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 433.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108608908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).