3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole

C51H48N8O6 — CID 158446670

About 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole

3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole (PubChem CID 158446670) has the molecular formula C51H48N8O6 and a molecular weight of 869.00 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole.

Molecular Properties

• Compound Name: 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole
• PubChem CID: 158446670
• Molecular Formula: C51H48N8O6
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.37
• IUPAC Name: 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole
• SMILES: Cc1n[nH]nc1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nnn(Cc3ccccc3)c2C(=O)O)cc1
• InChI: InChI=1S/C29H26N4O4.C22H22N4O2/c1-20-25(30-28(37-20)23-10-6-3-7-11-23)16-17-36-24-14-12-21(13-15-24)18-26-27(29(34)35)33(32-31-26)19-22-8-4-2-5-9-22;1-15-21(25-26-24-15)14-17-8-10-19(11-9-17)27-13-12-20-16(2)28-22(23-20)18-6-4-3-5-7-18/h2-15H,16-19H2,1H3,(H,34,35);3-11H,12-14H2,1-2H3,(H,24,25,26)
• InChIKey: HDLZBGBLKOQBDD-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 180.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.00
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole?

The IUPAC name of 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole (CID 158446670) is 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole.

What is the SMILES notation for 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole?

The canonical SMILES for 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole is Cc1n[nH]nc1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nnn(Cc3ccccc3)c2C(=O)O)cc1.

What is the InChIKey of 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole?

The InChIKey is HDLZBGBLKOQBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4.C22H22N4O2/c1-20-25(30-28(37-20)23-10-6-3-7-11-23)16-17-36-24-14-12-21(13-15-24)18-26-27(29(34)35)33(32-31-26)19-22-8-4-2-5-9-22;1-15-21(25-26-24-15)14-17-8-10-19(11-9-17)27-13-12-20-16(2)28-22(23-20)18-6-4-3-5-7-18/h2-15H,16-19H2,1H3,(H,34,35);3-11H,12-14H2,1-2H3,(H,24,25,26).

What are the key properties of 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole?

3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole has a molecular weight of 869.00 g/mol, XLogP of 9.49, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid;5-methyl-4-[2-[4-[(5-methyl-2H-triazol-4-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 158446670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).