[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate

C54H51N5O5 — CID 57022245

About [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate

[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate (PubChem CID 57022245) has the molecular formula C54H51N5O5 and a molecular weight of 850.03 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
• PubChem CID: 57022245
• Molecular Formula: C54H51N5O5
• Molecular Weight: 850.03 g/mol
• Exact Mass: 849.39
• IUPAC Name: [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
• SMILES: CCCc1nc2ccccc2c(C(=O)OC(OC(=O)C(C)(C)C)C(C)C)c1Oc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C54H51N5O5/c1-7-21-46-48(47(44-30-19-20-31-45(44)55-46)50(60)63-51(36(2)3)64-52(61)53(4,5)6)62-41-34-32-37(33-35-41)42-28-17-18-29-43(42)49-56-58-59(57-49)54(38-22-11-8-12-23-38,39-24-13-9-14-25-39)40-26-15-10-16-27-40/h8-20,22-36,51H,7,21H2,1-6H3
• InChIKey: WQNJRGWCJFOXEL-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 118.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.03
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

The IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate (CID 57022245) is [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate.

What is the SMILES notation for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

The canonical SMILES for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate is CCCc1nc2ccccc2c(C(=O)OC(OC(=O)C(C)(C)C)C(C)C)c1Oc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

The InChIKey is WQNJRGWCJFOXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51N5O5/c1-7-21-46-48(47(44-30-19-20-31-45(44)55-46)50(60)63-51(36(2)3)64-52(61)53(4,5)6)62-41-34-32-37(33-35-41)42-28-17-18-29-43(42)49-56-58-59(57-49)54(38-22-11-8-12-23-38,39-24-13-9-14-25-39)40-26-15-10-16-27-40/h8-20,22-36,51H,7,21H2,1-6H3.

What are the key properties of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate has a molecular weight of 850.03 g/mol, XLogP of 11.87, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate is sourced from PubChem (CID 57022245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).