5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C42H38N6O3 — CID 70052454

About 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 70052454) has the molecular formula C42H38N6O3 and a molecular weight of 674.81 g/mol. Its IUPAC name is 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 70052454
• Molecular Formula: C42H38N6O3
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.30
• IUPAC Name: 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCc1nc(C(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H38N6O3/c1-3-15-37-43-38(29(2)49)39(41(50)51)47(37)28-30-24-26-31(27-25-30)35-22-13-14-23-36(35)40-44-45-46-48(40)42(32-16-7-4-8-17-32,33-18-9-5-10-19-33)34-20-11-6-12-21-34/h4-14,16-27,29,49H,3,15,28H2,1-2H3,(H,50,51)
• InChIKey: ICOQRBHLRQOAAH-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 118.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
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 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 70052454) is 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCc1nc(C(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is ICOQRBHLRQOAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N6O3/c1-3-15-37-43-38(29(2)49)39(41(50)51)47(37)28-30-24-26-31(27-25-30)35-22-13-14-23-36(35)40-44-45-46-48(40)42(32-16-7-4-8-17-32,33-18-9-5-10-19-33)34-20-11-6-12-21-34/h4-14,16-27,29,49H,3,15,28H2,1-2H3,(H,50,51).

What are the key properties of 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 674.81 g/mol, XLogP of 7.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70052454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).