methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate

C51H51ClN6O2 — CID 67878760

About methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate

methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate (PubChem CID 67878760) has the molecular formula C51H51ClN6O2 and a molecular weight of 815.46 g/mol. Its IUPAC name is methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
• PubChem CID: 67878760
• Molecular Formula: C51H51ClN6O2
• Molecular Weight: 815.46 g/mol
• Exact Mass: 814.38
• IUPAC Name: methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
• SMILES: CCCCc1nc(Cl)c(C=C(CC2CCCCC2)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C51H51ClN6O2/c1-3-4-29-47-53-48(52)46(35-40(50(59)60-2)34-37-19-9-5-10-20-37)57(47)36-38-30-32-39(33-31-38)44-27-17-18-28-45(44)49-54-55-56-58(49)51(41-21-11-6-12-22-41,42-23-13-7-14-24-42)43-25-15-8-16-26-43/h6-8,11-18,21-28,30-33,35,37H,3-5,9-10,19-20,29,34,36H2,1-2H3
• InChIKey: AGSCKZQYPQWUGX-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.46
LogP ≤ 5	11.61
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 methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate?

The IUPAC name of methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate (CID 67878760) is methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate.

What is the SMILES notation for methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate?

The canonical SMILES for methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate is CCCCc1nc(Cl)c(C=C(CC2CCCCC2)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate?

The InChIKey is AGSCKZQYPQWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51ClN6O2/c1-3-4-29-47-53-48(52)46(35-40(50(59)60-2)34-37-19-9-5-10-20-37)57(47)36-38-30-32-39(33-31-38)44-27-17-18-28-45(44)49-54-55-56-58(49)51(41-21-11-6-12-22-41,42-23-13-7-14-24-42)43-25-15-8-16-26-43/h6-8,11-18,21-28,30-33,35,37H,3-5,9-10,19-20,29,34,36H2,1-2H3.

What are the key properties of methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate?

methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate has a molecular weight of 815.46 g/mol, XLogP of 11.61, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate is sourced from PubChem (CID 67878760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).