2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol

C20H15ClF3NO3 — CID 135652567

IUPAC2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C20H15ClF3NO3/c1-11(2)10-27-14-7-8-15(16(26)9-14)18-17(12-3-5-13(21)6-4-12)19(25-28-18)20(22,23)24/h3-9,26H,1,10H2,2H3
InChIKeyDOJZOGPLJHJRIY-UHFFFAOYSA-N
MW409.79 g/mol
LogP6.34
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol

2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol (PubChem CID 135652567) has the molecular formula C20H15ClF3NO3 and a molecular weight of 409.79 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
PubChem CID135652567
Molecular FormulaC20H15ClF3NO3
Molecular Weight409.79 g/mol
Exact Mass409.07
IUPAC Name2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C20H15ClF3NO3/c1-11(2)10-27-14-7-8-15(16(26)9-14)18-17(12-3-5-13(21)6-4-12)19(25-28-18)20(22,23)24/h3-9,26H,1,10H2,2H3
InChIKeyDOJZOGPLJHJRIY-UHFFFAOYSA-N
XLogP6.34
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.79
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
The IUPAC name of 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol (CID 135652567) is 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
The canonical SMILES for 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol is C=C(C)COc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
The InChIKey is DOJZOGPLJHJRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO3/c1-11(2)10-27-14-7-8-15(16(26)9-14)18-17(12-3-5-13(21)6-4-12)19(25-28-18)20(22,23)24/h3-9,26H,1,10H2,2H3.
What are the key properties of 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol has a molecular weight of 409.79 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol is sourced from PubChem (CID 135652567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).