3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid

C26H28F3NO6S — CID 67461757

About 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid

3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 67461757) has the molecular formula C26H28F3NO6S and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid
• PubChem CID: 67461757
• Molecular Formula: C26H28F3NO6S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.16
• IUPAC Name: 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid
• SMILES: Cc1cccc(-c2nc(COC3CCCC(OCCOc4cc(C(F)(F)F)sc4C(=O)O)C3)c(C)o2)c1
• InChI: InChI=1S/C26H28F3NO6S/c1-15-5-3-6-17(11-15)24-30-20(16(2)36-24)14-35-19-8-4-7-18(12-19)33-9-10-34-21-13-22(26(27,28)29)37-23(21)25(31)32/h3,5-6,11,13,18-19H,4,7-10,12,14H2,1-2H3,(H,31,32)
• InChIKey: ADZFYRBTXMPBMY-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid (CID 67461757) is 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid is Cc1cccc(-c2nc(COC3CCCC(OCCOc4cc(C(F)(F)F)sc4C(=O)O)C3)c(C)o2)c1.

What is the InChIKey of 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid?

The InChIKey is ADZFYRBTXMPBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO6S/c1-15-5-3-6-17(11-15)24-30-20(16(2)36-24)14-35-19-8-4-7-18(12-19)33-9-10-34-21-13-22(26(27,28)29)37-23(21)25(31)32/h3,5-6,11,13,18-19H,4,7-10,12,14H2,1-2H3,(H,31,32).

What are the key properties of 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid?

3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 539.57 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67461757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).