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

C27H27NO6S — CID 22340075

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

3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 22340075) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
• PubChem CID: 22340075
• Molecular Formula: C27H27NO6S
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.16
• IUPAC Name: 3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
• SMILES: COc1cc(CC(C)(Oc2ccccc2)C(=O)O)ccc1OCCc1nc(-c2cccs2)oc1C
• InChI: InChI=1S/C27H27NO6S/c1-18-21(28-25(33-18)24-10-7-15-35-24)13-14-32-22-12-11-19(16-23(22)31-3)17-27(2,26(29)30)34-20-8-5-4-6-9-20/h4-12,15-16H,13-14,17H2,1-3H3,(H,29,30)
• InChIKey: YYFFCRUORWOEJZ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (CID 22340075) is 3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

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

The canonical SMILES for 3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is COc1cc(CC(C)(Oc2ccccc2)C(=O)O)ccc1OCCc1nc(-c2cccs2)oc1C.

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

The InChIKey is YYFFCRUORWOEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-18-21(28-25(33-18)24-10-7-15-35-24)13-14-32-22-12-11-19(16-23(22)31-3)17-27(2,26(29)30)34-20-8-5-4-6-9-20/h4-12,15-16H,13-14,17H2,1-3H3,(H,29,30).

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

3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 493.58 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 22340075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).