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

C22H13FN4O6 — CID 108608888

IUPAC(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(F)cc3[nH]2)C(c2ccco2)/C1=C(\O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13FN4O6/c23-12-6-7-14-15(10-12)25-22(24-14)26-18(16-5-2-8-33-16)17(20(29)21(26)30)19(28)11-3-1-4-13(9-11)27(31)32/h1-10,18,28H,(H,24,25)/b19-17+
InChIKeyVHZVVZWGKWKUOK-HTXNQAPBSA-N
MW448.37 g/mol
LogP3.83
Rot. Bonds4

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

(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108608888) has the molecular formula C22H13FN4O6 and a molecular weight of 448.37 g/mol. Its IUPAC name is (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108608888
Molecular FormulaC22H13FN4O6
Molecular Weight448.37 g/mol
Exact Mass448.08
IUPAC Name(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(F)cc3[nH]2)C(c2ccco2)/C1=C(\O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13FN4O6/c23-12-6-7-14-15(10-12)25-22(24-14)26-18(16-5-2-8-33-16)17(20(29)21(26)30)19(28)11-3-1-4-13(9-11)27(31)32/h1-10,18,28H,(H,24,25)/b19-17+
InChIKeyVHZVVZWGKWKUOK-HTXNQAPBSA-N
XLogP3.83
TPSA142.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(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-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654713
(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108657300
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608798
2-[(3E)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108715324
(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108606808
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655496
methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607504
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608777
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608025

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108608888) is (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)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-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(F)cc3[nH]2)C(c2ccco2)/C1=C(\O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is VHZVVZWGKWKUOK-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H13FN4O6/c23-12-6-7-14-15(10-12)25-22(24-14)26-18(16-5-2-8-33-16)17(20(29)21(26)30)19(28)11-3-1-4-13(9-11)27(31)32/h1-10,18,28H,(H,24,25)/b19-17+.
What are the key properties of (4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 448.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108608888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).