6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid

C26H22F3NO3 — CID 70685935

IUPAC6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid
SMILESO=C(O)CCCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)21-16-19(12-13-20(21)18-8-4-2-5-9-18)25-30-22-15-17(11-14-23(22)33-25)7-3-1-6-10-24(31)32/h2,4-5,8-9,11-16H,1,3,6-7,10H2,(H,31,32)
InChIKeyZUGDFYWLLOUSMD-UHFFFAOYSA-N
MW453.46 g/mol
LogP7.37
Rot. Bonds8

About 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid

6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid (PubChem CID 70685935) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid
PubChem CID70685935
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid
SMILESO=C(O)CCCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)21-16-19(12-13-20(21)18-8-4-2-5-9-18)25-30-22-15-17(11-14-23(22)33-25)7-3-1-6-10-24(31)32/h2,4-5,8-9,11-16H,1,3,6-7,10H2,(H,31,32)
InChIKeyZUGDFYWLLOUSMD-UHFFFAOYSA-N
XLogP7.37
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 39941
Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Flunoxaprofen
CID 68869
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
Fluorescent brightener 367
CID 78769
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
2-(2'-Methylphenyl)benzoxazole
CID 154899
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
US11572366, Example 11
CID 129138000

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid?
The IUPAC name of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid (CID 70685935) is 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid?
The canonical SMILES for 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid is O=C(O)CCCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid?
The InChIKey is ZUGDFYWLLOUSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c27-26(28,29)21-16-19(12-13-20(21)18-8-4-2-5-9-18)25-30-22-15-17(11-14-23(22)33-25)7-3-1-6-10-24(31)32/h2,4-5,8-9,11-16H,1,3,6-7,10H2,(H,31,32).
What are the key properties of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid?
6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid has a molecular weight of 453.46 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid is sourced from PubChem (CID 70685935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).