[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate

C22H14F3NO4 — CID 142715984

IUPAC[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3o2)cc1
InChIInChI=1S/C22H14F3NO4/c1-13(27)28-16-7-5-14(6-8-16)21-26-19-10-9-18(12-20(19)30-21)29-17-4-2-3-15(11-17)22(23,24)25/h2-12H,1H3
InChIKeyPRVXINIZJXTOBO-UHFFFAOYSA-N
MW413.35 g/mol
LogP6.23
Rot. Bonds4

About [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate

[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate (PubChem CID 142715984) has the molecular formula C22H14F3NO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate
PubChem CID142715984
Molecular FormulaC22H14F3NO4
Molecular Weight413.35 g/mol
Exact Mass413.09
IUPAC Name[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3o2)cc1
InChIInChI=1S/C22H14F3NO4/c1-13(27)28-16-7-5-14(6-8-16)21-26-19-10-9-18(12-20(19)30-21)29-17-4-2-3-15(11-17)22(23,24)25/h2-12H,1H3
InChIKeyPRVXINIZJXTOBO-UHFFFAOYSA-N
XLogP6.23
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate
CID 142715991
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 122181783
2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole
CID 72946732
2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540648
2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]-1,3-benzoxazole
CID 141185714
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
[4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 118041982
(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate
CID 110494576
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
CID 142715971
[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 144750250

Frequently Asked Questions

What is the IUPAC name of [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate?
The IUPAC name of [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate (CID 142715984) is [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3o2)cc1.
What is the InChIKey of [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate?
The InChIKey is PRVXINIZJXTOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4/c1-13(27)28-16-7-5-14(6-8-16)21-26-19-10-9-18(12-20(19)30-21)29-17-4-2-3-15(11-17)22(23,24)25/h2-12H,1H3.
What are the key properties of [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate?
[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate has a molecular weight of 413.35 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate is sourced from PubChem (CID 142715984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).