2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid

C₂₆H₂₀F₃NO₅ — CID 175714305

About 2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid

2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid (PubChem CID 175714305) has the molecular formula C₂₆H₂₀F₃NO₅ and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid
• PubChem CID: 175714305
• Molecular Formula: C₂₆H₂₀F₃NO₅
• Molecular Weight: 483.44 g/mol
• Exact Mass: 483.13
• IUPAC Name: 2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid
• SMILES: CCC(C(=O)O)c1ccc(-c2ccc(-c3c(C(F)(F)F)noc3-c3ccc(O)cc3O)cc2)cc1
• InChI: InChI=1S/C26H20F3NO5/c1-2-19(25(33)34)16-7-3-14(4-8-16)15-5-9-17(10-6-15)22-23(35-30-24(22)26(27,28)29)20-12-11-18(31)13-21(20)32/h3-13,19,31-32H,2H2,1H3,(H,33,34)
• InChIKey: UVXFFVGYIQGTNK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.44
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid (CID 175714305) is 2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid.

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

The canonical SMILES for 2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(-c2ccc(-c3c(C(F)(F)F)noc3-c3ccc(O)cc3O)cc2)cc1.

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

The InChIKey is UVXFFVGYIQGTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO5/c1-2-19(25(33)34)16-7-3-14(4-8-16)15-5-9-17(10-6-15)22-23(35-30-24(22)26(27,28)29)20-12-11-18(31)13-21(20)32/h3-13,19,31-32H,2H2,1H3,(H,33,34).

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

2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid has a molecular weight of 483.44 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 175714305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175714305 — identifiers, structure, computed properties (public domain)

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