6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid

C31H27F4NO5 — CID 173151501

About 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid

6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid (PubChem CID 173151501) has the molecular formula C31H27F4NO5 and a molecular weight of 569.55 g/mol. Its IUPAC name is 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid.

Molecular Properties

• Compound Name: 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid
• PubChem CID: 173151501
• Molecular Formula: C31H27F4NO5
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.18
• IUPAC Name: 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(F)cc1C=CCCC(Oc1cc(F)c(C)c(F)c1F)C(=O)O
• InChI: InChI=1S/C31H27F4NO5/c1-18-23(33)17-27(29(35)28(18)34)41-26(31(37)38)11-7-6-10-21-16-22(32)12-13-25(21)39-15-14-24-19(2)40-30(36-24)20-8-4-3-5-9-20/h3-6,8-10,12-13,16-17,26H,7,11,14-15H2,1-2H3,(H,37,38)
• InChIKey: OWGMIJLPQCZPJR-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid?

The IUPAC name of 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid (CID 173151501) is 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid.

What is the SMILES notation for 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid?

The canonical SMILES for 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(F)cc1C=CCCC(Oc1cc(F)c(C)c(F)c1F)C(=O)O.

What is the InChIKey of 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid?

The InChIKey is OWGMIJLPQCZPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4NO5/c1-18-23(33)17-27(29(35)28(18)34)41-26(31(37)38)11-7-6-10-21-16-22(32)12-13-25(21)39-15-14-24-19(2)40-30(36-24)20-8-4-3-5-9-20/h3-6,8-10,12-13,16-17,26H,7,11,14-15H2,1-2H3,(H,37,38).

What are the key properties of 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid?

6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid has a molecular weight of 569.55 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-fluoro-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(2,3,5-trifluoro-4-methylphenoxy)hex-5-enoic acid is sourced from PubChem (CID 173151501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).