3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid

C29H26F3NO5 — CID 162599502

About 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid

3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid (PubChem CID 162599502) has the molecular formula C29H26F3NO5 and a molecular weight of 525.52 g/mol. Its IUPAC name is 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 162599502
• Molecular Formula: C29H26F3NO5
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.18
• IUPAC Name: 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(OCCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1OCCc1ccccc1
• InChI: InChI=1S/C29H26F3NO5/c30-29(31,32)23-10-6-21(7-11-23)26-18-25(38-33-26)15-17-36-24-12-8-22(9-13-28(34)35)27(19-24)37-16-14-20-4-2-1-3-5-20/h1-8,10-12,18-19H,9,13-17H2,(H,34,35)
• InChIKey: VKSUVGDMALXENH-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid (CID 162599502) is 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1OCCc1ccccc1.

What is the InChIKey of 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is VKSUVGDMALXENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO5/c30-29(31,32)23-10-6-21(7-11-23)26-18-25(38-33-26)15-17-36-24-12-8-22(9-13-28(34)35)27(19-24)37-16-14-20-4-2-1-3-5-20/h1-8,10-12,18-19H,9,13-17H2,(H,34,35).

What are the key properties of 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid?

3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 525.52 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-phenylethoxy)-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 162599502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).