4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol

C16H9ClF3NO3 — CID 135601495

IUPAC4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C16H9ClF3NO3/c17-9-3-1-8(2-4-9)13-14(24-21-15(13)16(18,19)20)11-6-5-10(22)7-12(11)23/h1-7,22-23H
InChIKeyBYNUBBWBGHJHNP-UHFFFAOYSA-N
MW355.70 g/mol
LogP5.09
Rot. Bonds2

About 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol

4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol (PubChem CID 135601495) has the molecular formula C16H9ClF3NO3 and a molecular weight of 355.70 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
PubChem CID135601495
Molecular FormulaC16H9ClF3NO3
Molecular Weight355.70 g/mol
Exact Mass355.02
IUPAC Name4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C16H9ClF3NO3/c17-9-3-1-8(2-4-9)13-14(24-21-15(13)16(18,19)20)11-6-5-10(22)7-12(11)23/h1-7,22-23H
InChIKeyBYNUBBWBGHJHNP-UHFFFAOYSA-N
XLogP5.09
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.70
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-Hydroxy-benzo[D]isoxazol-3-YL)benzene-1,3-diol
CID 5287464
4-Chloro-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
CID 135400938
3-(2-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol
CID 135474202
3-(4-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol
CID 135526958
[3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl](2-hydroxyphenyl)methanone
CID 2805212
4-Ethyl-5-methoxy-2-[4-phenyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
CID 1402231
4-Chloro-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]phenol
CID 4063261
3-(4-Hydroxy-2-methylphenyl)benzo[d]isoxazol-6-ol
CID 135438141
3-(4-Hydroxy-2-propylphenyl)benzo[d]isoxazol-6-ol
CID 135516685
3-(4-Hydroxy-3-propylphenyl)benzo[d]isoxazol-6-ol
CID 135524469
3-(3-Chloro-4-hydroxyphenyl)benzo[d]isoxazol-6-ol
CID 135526994
3-(3-Fluoro-4-hydroxyphenyl)benzo[d]isoxazol-6-ol
CID 135535917

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol (CID 135601495) is 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol is Oc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol?
The InChIKey is BYNUBBWBGHJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO3/c17-9-3-1-8(2-4-9)13-14(24-21-15(13)16(18,19)20)11-6-5-10(22)7-12(11)23/h1-7,22-23H.
What are the key properties of 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol?
4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol has a molecular weight of 355.70 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 135601495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).