2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid

C49H43ClN6O3 — CID 54171726

About 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid

2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid (PubChem CID 54171726) has the molecular formula C49H43ClN6O3 and a molecular weight of 799.38 g/mol. Its IUPAC name is 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid
• PubChem CID: 54171726
• Molecular Formula: C49H43ClN6O3
• Molecular Weight: 799.38 g/mol
• Exact Mass: 798.31
• IUPAC Name: 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid
• SMILES: CCCCc1nc(Cl)c(C(OC)c2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C49H43ClN6O3/c1-3-4-28-43-51-46(50)44(45(59-2)40-25-15-17-27-42(40)48(57)58)55(43)33-34-29-31-35(32-30-34)39-24-14-16-26-41(39)47-52-53-54-56(47)49(36-18-8-5-9-19-36,37-20-10-6-11-21-37)38-22-12-7-13-23-38/h5-27,29-32,45H,3-4,28,33H2,1-2H3,(H,57,58)
• InChIKey: OVMSMPIRSWIIGR-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.38
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid?

The IUPAC name of 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid (CID 54171726) is 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid.

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

The canonical SMILES for 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid is CCCCc1nc(Cl)c(C(OC)c2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid?

The InChIKey is OVMSMPIRSWIIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43ClN6O3/c1-3-4-28-43-51-46(50)44(45(59-2)40-25-15-17-27-42(40)48(57)58)55(43)33-34-29-31-35(32-30-34)39-24-14-16-26-41(39)47-52-53-54-56(47)49(36-18-8-5-9-19-36,37-20-10-6-11-21-37)38-22-12-7-13-23-38/h5-27,29-32,45H,3-4,28,33H2,1-2H3,(H,57,58).

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

2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid has a molecular weight of 799.38 g/mol, XLogP of 10.52, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid is sourced from PubChem (CID 54171726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).