ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C45H44N6O3 — CID 19036150

About ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 19036150) has the molecular formula C45H44N6O3 and a molecular weight of 716.89 g/mol. Its IUPAC name is ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 19036150
• Molecular Formula: C45H44N6O3
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.35
• IUPAC Name: ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(C(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C45H44N6O3/c1-4-6-26-40-46-41(32(3)52)42(44(53)54-5-2)50(40)31-33-27-29-34(30-28-33)38-24-16-17-25-39(38)43-47-48-49-51(43)45(35-18-10-7-11-19-35,36-20-12-8-13-21-36)37-22-14-9-15-23-37/h7-25,27-30,32,52H,4-6,26,31H2,1-3H3
• InChIKey: RGQHYNDMDUJSPR-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
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 ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 19036150) is ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

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

The canonical SMILES for ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(C(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is RGQHYNDMDUJSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N6O3/c1-4-6-26-40-46-41(32(3)52)42(44(53)54-5-2)50(40)31-33-27-29-34(30-28-33)38-24-16-17-25-39(38)43-47-48-49-51(43)45(35-18-10-7-11-19-35,36-20-12-8-13-21-36)37-22-14-9-15-23-37/h7-25,27-30,32,52H,4-6,26,31H2,1-3H3.

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

ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 716.89 g/mol, XLogP of 8.66, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 19036150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).