tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate

C36H36N4O5 — CID 57158497

About tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate

tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate (PubChem CID 57158497) has the molecular formula C36H36N4O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate
• PubChem CID: 57158497
• Molecular Formula: C36H36N4O5
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.27
• IUPAC Name: tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate
• SMILES: CCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1cc(-c2nc3ccccc3n2C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C36H36N4O5/c1-6-11-33(41)39(23-24-16-18-25(19-17-24)27-12-7-8-13-28(27)35(42)45-36(2,3)4)32-22-26(20-21-31(32)40(43)44)34-37-29-14-9-10-15-30(29)38(34)5/h7-10,12-22H,6,11,23H2,1-5H3
• InChIKey: YUTHCIJDMPEZQU-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 107.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate?

The IUPAC name of tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate (CID 57158497) is tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate.

What is the SMILES notation for tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate?

The canonical SMILES for tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate is CCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1cc(-c2nc3ccccc3n2C)ccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate?

The InChIKey is YUTHCIJDMPEZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O5/c1-6-11-33(41)39(23-24-16-18-25(19-17-24)27-12-7-8-13-28(27)35(42)45-36(2,3)4)32-22-26(20-21-31(32)40(43)44)34-37-29-14-9-10-15-30(29)38(34)5/h7-10,12-22H,6,11,23H2,1-5H3.

What are the key properties of tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate?

tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate has a molecular weight of 604.71 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate is sourced from PubChem (CID 57158497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).