2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid

C27H19F6NO4 — CID 10482264

About 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid

2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid (PubChem CID 10482264) has the molecular formula C27H19F6NO4 and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
• PubChem CID: 10482264
• Molecular Formula: C27H19F6NO4
• Molecular Weight: 535.44 g/mol
• Exact Mass: 535.12
• IUPAC Name: 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1cccc(CCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)o2)c1
• InChI: InChI=1S/C27H19F6NO4/c28-26(29,30)19-9-5-17(6-10-19)24-25(18-7-11-20(12-8-18)27(31,32)33)38-22(34-24)13-4-16-2-1-3-21(14-16)37-15-23(35)36/h1-3,5-12,14H,4,13,15H2,(H,35,36)
• InChIKey: JFOAQFNHOHOHAG-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid (CID 10482264) is 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)o2)c1.

What is the InChIKey of 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?

The InChIKey is JFOAQFNHOHOHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6NO4/c28-26(29,30)19-9-5-17(6-10-19)24-25(18-7-11-20(12-8-18)27(31,32)33)38-22(34-24)13-4-16-2-1-3-21(14-16)37-15-23(35)36/h1-3,5-12,14H,4,13,15H2,(H,35,36).

What are the key properties of 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?

2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid has a molecular weight of 535.44 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10482264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).