5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid

C28H24N4O4 — CID 23402832

About 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid

5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid (PubChem CID 23402832) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid
• PubChem CID: 23402832
• Molecular Formula: C28H24N4O4
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2C(=O)O)cc1
• InChI: InChI=1S/C28H24N4O4/c1-19-24(29-27(36-19)21-8-4-2-5-9-21)16-17-35-23-14-12-20(13-15-23)18-25-26(28(33)34)31-32(30-25)22-10-6-3-7-11-22/h2-15H,16-18H2,1H3,(H,33,34)
• InChIKey: QVPWBBCBTGSFHL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 103.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid?

The IUPAC name of 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid (CID 23402832) is 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid.

What is the SMILES notation for 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid?

The canonical SMILES for 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2C(=O)O)cc1.

What is the InChIKey of 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid?

The InChIKey is QVPWBBCBTGSFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-19-24(29-27(36-19)21-8-4-2-5-9-21)16-17-35-23-14-12-20(13-15-23)18-25-26(28(33)34)31-32(30-25)22-10-6-3-7-11-22/h2-15H,16-18H2,1H3,(H,33,34).

What are the key properties of 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid?

5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 23402832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).