ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate

C49H49ClN6O2 — CID 67878385

About ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate

ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate (PubChem CID 67878385) has the molecular formula C49H49ClN6O2 and a molecular weight of 789.42 g/mol. Its IUPAC name is ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate
• PubChem CID: 67878385
• Molecular Formula: C49H49ClN6O2
• Molecular Weight: 789.42 g/mol
• Exact Mass: 788.36
• IUPAC Name: ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate
• SMILES: CCCCc1nc(Cl)c(/C=C(\CC(C)C)C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C49H49ClN6O2/c1-5-7-27-45-51-46(50)44(33-38(32-35(3)4)48(57)58-6-2)55(45)34-36-28-30-37(31-29-36)42-25-17-18-26-43(42)47-52-53-54-56(47)49(39-19-11-8-12-20-39,40-21-13-9-14-22-40)41-23-15-10-16-24-41/h8-26,28-31,33,35H,5-7,27,32,34H2,1-4H3/b38-33+
• InChIKey: OAZKPEBQIGJHFI-NNIBMBRCSA-N
• XLogP: 11.08
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.42
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate?

The IUPAC name of ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate (CID 67878385) is ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate.

What is the SMILES notation for ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate?

The canonical SMILES for ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate is CCCCc1nc(Cl)c(/C=C(\CC(C)C)C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate?

The InChIKey is OAZKPEBQIGJHFI-NNIBMBRCSA-N. The full InChI is InChI=1S/C49H49ClN6O2/c1-5-7-27-45-51-46(50)44(33-38(32-35(3)4)48(57)58-6-2)55(45)34-36-28-30-37(31-29-36)42-25-17-18-26-43(42)47-52-53-54-56(47)49(39-19-11-8-12-20-39,40-21-13-9-14-22-40)41-23-15-10-16-24-41/h8-26,28-31,33,35H,5-7,27,32,34H2,1-4H3/b38-33+.

What are the key properties of ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate?

ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate has a molecular weight of 789.42 g/mol, XLogP of 11.08, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate is sourced from PubChem (CID 67878385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).