2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate

C35H44N6O6 — CID 19026346

About 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate

2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate (PubChem CID 19026346) has the molecular formula C35H44N6O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate
• PubChem CID: 19026346
• Molecular Formula: C35H44N6O6
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.33
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate
• SMILES: CCCc1nc(CC)c(C(=O)OCOC(=O)C(C)(C)C)n1Cc1ccc(-c2ccccc2-c2nnnn2COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H44N6O6/c1-9-13-28-36-27(10-2)29(31(42)46-22-47-33(44)35(6,7)8)40(28)20-23-16-18-24(19-17-23)25-14-11-12-15-26(25)30-37-38-39-41(30)21-45-32(43)34(3,4)5/h11-12,14-19H,9-10,13,20-22H2,1-8H3
• InChIKey: BQBGWJFMBPWKEE-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 140.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate (CID 19026346) is 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate is CCCc1nc(CC)c(C(=O)OCOC(=O)C(C)(C)C)n1Cc1ccc(-c2ccccc2-c2nnnn2COC(=O)C(C)(C)C)cc1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate?

The InChIKey is BQBGWJFMBPWKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O6/c1-9-13-28-36-27(10-2)29(31(42)46-22-47-33(44)35(6,7)8)40(28)20-23-16-18-24(19-17-23)25-14-11-12-15-26(25)30-37-38-39-41(30)21-45-32(43)34(3,4)5/h11-12,14-19H,9-10,13,20-22H2,1-8H3.

What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate?

2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate has a molecular weight of 644.77 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 19026346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).