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

C26H20F3NO5 — CID 175714305

IUPAC2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2ccc(-c3c(C(F)(F)F)noc3-c3ccc(O)cc3O)cc2)cc1
InChIInChI=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)
InChIKeyUVXFFVGYIQGTNK-UHFFFAOYSA-N
MW483.44 g/mol
LogP6.68
Rot. Bonds6

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 Name2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid
PubChem CID175714305
Molecular FormulaC26H20F3NO5
Molecular Weight483.44 g/mol
Exact Mass483.13
IUPAC Name2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2ccc(-c3c(C(F)(F)F)noc3-c3ccc(O)cc3O)cc2)cc1
InChIInChI=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)
InChIKeyUVXFFVGYIQGTNK-UHFFFAOYSA-N
XLogP6.68
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).