N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate

C71H58N10O17 — CID 158428831

IUPACN-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Oc1cccc2nc(-c3ccc([N+](=O)[O-])o3)n(C(=O)OC(C)(C)C)c12.O=C(Nc1cccc2nc(-c3ccc([N+](=O)[O-])o3)n(C(=O)c3ccccc3)c12)c1ccccc1.O=[N+]([O-])c1ccc(-c2nc3cccc(OCc4ccccc4)c3n2Cc2ccccc2)o1
InChIInChI=1S/C25H16N4O5.C25H19N3O4.C21H23N3O8/c30-24(16-8-3-1-4-9-16)27-19-13-7-12-18-22(19)28(25(31)17-10-5-2-6-11-17)23(26-18)20-14-15-21(34-20)29(32)33;29-28(30)23-15-14-22(32-23)25-26-20-12-7-13-21(31-17-19-10-5-2-6-11-19)24(20)27(25)16-18-8-3-1-4-9-18;1-20(2,3)31-18(25)23-16-12(22-17(23)14-10-11-15(29-14)24(27)28)8-7-9-13(16)30-19(26)32-21(4,5)6/h1-15H,(H,27,30);1-15H,16-17H2;7-11H,1-6H3
InChIKeyHBKAKOLXDMZWEQ-UHFFFAOYSA-N
MW1323.30 g/mol
LogP16.28
Rot. Bonds15

About N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate

N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate (PubChem CID 158428831) has the molecular formula C71H58N10O17 and a molecular weight of 1323.30 g/mol. Its IUPAC name is N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate.

Molecular Properties

Compound NameN-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate
PubChem CID158428831
Molecular FormulaC71H58N10O17
Molecular Weight1323.30 g/mol
Exact Mass1322.40
IUPAC NameN-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Oc1cccc2nc(-c3ccc([N+](=O)[O-])o3)n(C(=O)OC(C)(C)C)c12.O=C(Nc1cccc2nc(-c3ccc([N+](=O)[O-])o3)n(C(=O)c3ccccc3)c12)c1ccccc1.O=[N+]([O-])c1ccc(-c2nc3cccc(OCc4ccccc4)c3n2Cc2ccccc2)o1
InChIInChI=1S/C25H16N4O5.C25H19N3O4.C21H23N3O8/c30-24(16-8-3-1-4-9-16)27-19-13-7-12-18-22(19)28(25(31)17-10-5-2-6-11-17)23(26-18)20-14-15-21(34-20)29(32)33;29-28(30)23-15-14-22(32-23)25-26-20-12-7-13-21(31-17-19-10-5-2-6-11-19)24(20)27(25)16-18-8-3-1-4-9-18;1-20(2,3)31-18(25)23-16-12(22-17(23)14-10-11-15(29-14)24(27)28)8-7-9-13(16)30-19(26)32-21(4,5)6/h1-15H,(H,27,30);1-15H,16-17H2;7-11H,1-6H3
InChIKeyHBKAKOLXDMZWEQ-UHFFFAOYSA-N
XLogP16.28
TPSA339.53 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.30
LogP ≤ 516.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate?
The IUPAC name of N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate (CID 158428831) is N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate.
What is the SMILES notation for N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate?
The canonical SMILES for N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate is CC(C)(C)OC(=O)Oc1cccc2nc(-c3ccc([N+](=O)[O-])o3)n(C(=O)OC(C)(C)C)c12.O=C(Nc1cccc2nc(-c3ccc([N+](=O)[O-])o3)n(C(=O)c3ccccc3)c12)c1ccccc1.O=[N+]([O-])c1ccc(-c2nc3cccc(OCc4ccccc4)c3n2Cc2ccccc2)o1.
What is the InChIKey of N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate?
The InChIKey is HBKAKOLXDMZWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O5.C25H19N3O4.C21H23N3O8/c30-24(16-8-3-1-4-9-16)27-19-13-7-12-18-22(19)28(25(31)17-10-5-2-6-11-17)23(26-18)20-14-15-21(34-20)29(32)33;29-28(30)23-15-14-22(32-23)25-26-20-12-7-13-21(31-17-19-10-5-2-6-11-19)24(20)27(25)16-18-8-3-1-4-9-18;1-20(2,3)31-18(25)23-16-12(22-17(23)14-10-11-15(29-14)24(27)28)8-7-9-13(16)30-19(26)32-21(4,5)6/h1-15H,(H,27,30);1-15H,16-17H2;7-11H,1-6H3.
What are the key properties of N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate?
N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate has a molecular weight of 1323.30 g/mol, XLogP of 16.28, 15 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 158428831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).