2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C53H44N7O8+ — CID 59614878

About 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 59614878) has the molecular formula C53H44N7O8+ and a molecular weight of 906.98 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 59614878
• Molecular Formula: C53H44N7O8+
• Molecular Weight: 906.98 g/mol
• Exact Mass: 906.32
• IUPAC Name: 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)Oc3ccc([N+](=O)[O-])cc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH][n+]2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C53H43N7O8/c1-4-65-50-54-46-26-16-25-45(49(61)67-52(2,3)68-51(62)66-42-33-31-41(32-34-42)60(63)64)47(46)58(50)35-36-27-29-37(30-28-36)43-23-14-15-24-44(43)48-55-56-57-59(48)53(38-17-8-5-9-18-38,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-34H,4,35H2,1-3H3/p+1
• InChIKey: SWHXETRVMXMQTN-UHFFFAOYSA-O
• XLogP: 10.08
• TPSA: 177.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.98
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 59614878) is 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)Oc3ccc([N+](=O)[O-])cc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH][n+]2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is SWHXETRVMXMQTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H43N7O8/c1-4-65-50-54-46-26-16-25-45(49(61)67-52(2,3)68-51(62)66-42-33-31-41(32-34-42)60(63)64)47(46)58(50)35-36-27-29-37(30-28-36)43-23-14-15-24-44(43)48-55-56-57-59(48)53(38-17-8-5-9-18-38,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-34H,4,35H2,1-3H3/p+1.

What are the key properties of 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 906.98 g/mol, XLogP of 10.08, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-nitrophenoxy)carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityl-2H-tetrazol-1-ium-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 59614878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).