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

C35H30F3NO5 — CID 10188927

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

2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 10188927) has the molecular formula C35H30F3NO5 and a molecular weight of 601.62 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
• PubChem CID: 10188927
• Molecular Formula: C35H30F3NO5
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.21
• IUPAC Name: 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
• SMILES: Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(F)(F)F)cc2)C(=O)O)cc1
• InChI: InChI=1S/C35H30F3NO5/c1-23-31(39-32(43-23)27-12-10-26(11-13-27)25-6-4-3-5-7-25)20-21-42-29-16-8-24(9-17-29)22-34(2,33(40)41)44-30-18-14-28(15-19-30)35(36,37)38/h3-19H,20-22H2,1-2H3,(H,40,41)
• InChIKey: HUSDBDKZYDLQTE-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid (CID 10188927) is 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid is Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(F)(F)F)cc2)C(=O)O)cc1.

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

The InChIKey is HUSDBDKZYDLQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3NO5/c1-23-31(39-32(43-23)27-12-10-26(11-13-27)25-6-4-3-5-7-25)20-21-42-29-16-8-24(9-17-29)22-34(2,33(40)41)44-30-18-14-28(15-19-30)35(36,37)38/h3-19H,20-22H2,1-2H3,(H,40,41).

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

2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 601.62 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 10188927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).