1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C23H19N3O4 — CID 123757557

IUPAC1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(C2C(c3ccc(O)cc3)C(=O)C(=O)N2c2ccc3nc[nH]c3c2)oc1C
InChIInChI=1S/C23H19N3O4/c1-12-9-19(30-13(12)2)21-20(14-3-6-16(27)7-4-14)22(28)23(29)26(21)15-5-8-17-18(10-15)25-11-24-17/h3-11,20-21,27H,1-2H3,(H,24,25)
InChIKeyNIVOYUHLVKWRHI-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.92
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 123757557) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID123757557
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(C2C(c3ccc(O)cc3)C(=O)C(=O)N2c2ccc3nc[nH]c3c2)oc1C
InChIInChI=1S/C23H19N3O4/c1-12-9-19(30-13(12)2)21-20(14-3-6-16(27)7-4-14)22(28)23(29)26(21)15-5-8-17-18(10-15)25-11-24-17/h3-11,20-21,27H,1-2H3,(H,24,25)
InChIKeyNIVOYUHLVKWRHI-UHFFFAOYSA-N
XLogP3.92
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 123757557) is 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1cc(C2C(c3ccc(O)cc3)C(=O)C(=O)N2c2ccc3nc[nH]c3c2)oc1C.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NIVOYUHLVKWRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-12-9-19(30-13(12)2)21-20(14-3-6-16(27)7-4-14)22(28)23(29)26(21)15-5-8-17-18(10-15)25-11-24-17/h3-11,20-21,27H,1-2H3,(H,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 401.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123757557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).