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

C21H13F3N2O4 — CID 142715991

IUPAC[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(Oc4ccc(C(F)(F)F)nc4)cc3o2)cc1
InChIInChI=1S/C21H13F3N2O4/c1-12(27)28-14-4-2-13(3-5-14)20-26-17-8-6-15(10-18(17)30-20)29-16-7-9-19(25-11-16)21(22,23)24/h2-11H,1H3
InChIKeyURESPNOOZJWCJA-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.63
Rot. Bonds4

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

[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate (PubChem CID 142715991) has the molecular formula C21H13F3N2O4 and a molecular weight of 414.34 g/mol. Its IUPAC name is [4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate
PubChem CID142715991
Molecular FormulaC21H13F3N2O4
Molecular Weight414.34 g/mol
Exact Mass414.08
IUPAC Name[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(Oc4ccc(C(F)(F)F)nc4)cc3o2)cc1
InChIInChI=1S/C21H13F3N2O4/c1-12(27)28-14-4-2-13(3-5-14)20-26-17-8-6-15(10-18(17)30-20)29-16-7-9-19(25-11-16)21(22,23)24/h2-11H,1H3
InChIKeyURESPNOOZJWCJA-UHFFFAOYSA-N
XLogP5.63
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate
CID 142715984
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid
CID 58230867
5-[(5-methoxy-2-pyridinyl)methoxy]-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole
CID 118905431
[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
3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 142715827
2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]-1,3-benzoxazole
CID 141185714
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
tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 122181783
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
N-[(2S)-1-[[6-[6-(2,2-difluoropropoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide
CID 67777787

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate?
The IUPAC name of [4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate (CID 142715991) is [4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2nc3ccc(Oc4ccc(C(F)(F)F)nc4)cc3o2)cc1.
What is the InChIKey of [4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate?
The InChIKey is URESPNOOZJWCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O4/c1-12(27)28-14-4-2-13(3-5-14)20-26-17-8-6-15(10-18(17)30-20)29-16-7-9-19(25-11-16)21(22,23)24/h2-11H,1H3.
What are the key properties of [4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate?
[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate has a molecular weight of 414.34 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate is sourced from PubChem (CID 142715991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).