4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid

C26H19N3O4 — CID 148935050

About 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid

4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid (PubChem CID 148935050) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid
• PubChem CID: 148935050
• Molecular Formula: C26H19N3O4
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.14
• IUPAC Name: 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1Cc1nnc(-c2ccccc2)o1
• InChI: InChI=1S/C26H19N3O4/c1-16-22(15-23-27-28-25(32-23)20-5-3-2-4-6-20)24(33-29-16)19-11-7-17(8-12-19)18-9-13-21(14-10-18)26(30)31/h2-14H,15H2,1H3,(H,30,31)
• InChIKey: PMRREFQVVIQRNX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 102.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid (CID 148935050) is 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid.

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

The canonical SMILES for 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid is Cc1noc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1Cc1nnc(-c2ccccc2)o1.

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

The InChIKey is PMRREFQVVIQRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-16-22(15-23-27-28-25(32-23)20-5-3-2-4-6-20)24(33-29-16)19-11-7-17(8-12-19)18-9-13-21(14-10-18)26(30)31/h2-14H,15H2,1H3,(H,30,31).

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

4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid has a molecular weight of 437.46 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 148935050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).