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

C28H26BrNO5 — CID 22339980

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

3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 22339980) has the molecular formula C28H26BrNO5 and a molecular weight of 536.42 g/mol. Its IUPAC name is 3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
• PubChem CID: 22339980
• Molecular Formula: C28H26BrNO5
• Molecular Weight: 536.42 g/mol
• Exact Mass: 535.10
• IUPAC Name: 3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
• SMILES: Cc1oc(-c2cccc(Br)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C28H26BrNO5/c1-19-25(30-26(34-19)21-7-6-8-22(29)17-21)15-16-33-23-13-11-20(12-14-23)18-28(2,27(31)32)35-24-9-4-3-5-10-24/h3-14,17H,15-16,18H2,1-2H3,(H,31,32)
• InChIKey: AXRMQVBZCZPKIL-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (CID 22339980) is 3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is Cc1oc(-c2cccc(Br)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1.

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

The InChIKey is AXRMQVBZCZPKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO5/c1-19-25(30-26(34-19)21-7-6-8-22(29)17-21)15-16-33-23-13-11-20(12-14-23)18-28(2,27(31)32)35-24-9-4-3-5-10-24/h3-14,17H,15-16,18H2,1-2H3,(H,31,32).

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

3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 536.42 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 22339980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).