methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate

C46H40N6O3 — CID 23363081

About methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate

methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate (PubChem CID 23363081) has the molecular formula C46H40N6O3 and a molecular weight of 724.87 g/mol. Its IUPAC name is methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate
• PubChem CID: 23363081
• Molecular Formula: C46H40N6O3
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.32
• IUPAC Name: methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate
• SMILES: CCCCc1ncc(-c2occc2C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C46H40N6O3/c1-3-4-24-42-47-31-41(43-40(29-30-55-43)45(53)54-2)51(42)32-33-25-27-34(28-26-33)38-22-14-15-23-39(38)44-48-49-50-52(44)46(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-23,25-31H,3-4,24,32H2,1-2H3
• InChIKey: VCBCHQORIKWUIS-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 100.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate?

The IUPAC name of methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate (CID 23363081) is methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate.

What is the SMILES notation for methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate?

The canonical SMILES for methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate is CCCCc1ncc(-c2occc2C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate?

The InChIKey is VCBCHQORIKWUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N6O3/c1-3-4-24-42-47-31-41(43-40(29-30-55-43)45(53)54-2)51(42)32-33-25-27-34(28-26-33)38-22-14-15-23-39(38)44-48-49-50-52(44)46(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-23,25-31H,3-4,24,32H2,1-2H3.

What are the key properties of methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate?

methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate has a molecular weight of 724.87 g/mol, XLogP of 9.48, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylate is sourced from PubChem (CID 23363081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).