[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate

C17H9ClF3NO3 — CID 171457402

IUPAC[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate
SMILESO=COc1ccc(-c2cnc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIInChI=1S/C17H9ClF3NO3/c18-14-6-3-11(17(19,20)21)7-13(14)16-22-8-15(25-16)10-1-4-12(5-2-10)24-9-23/h1-9H
InChIKeyWXFOELQGIKAOMP-UHFFFAOYSA-N
MW367.71 g/mol
LogP5.22
Rot. Bonds4

About [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate

[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate (PubChem CID 171457402) has the molecular formula C17H9ClF3NO3 and a molecular weight of 367.71 g/mol. Its IUPAC name is [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate.

Molecular Properties

Compound Name[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate
PubChem CID171457402
Molecular FormulaC17H9ClF3NO3
Molecular Weight367.71 g/mol
Exact Mass367.02
IUPAC Name[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate
SMILESO=COc1ccc(-c2cnc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIInChI=1S/C17H9ClF3NO3/c18-14-6-3-11(17(19,20)21)7-13(14)16-22-8-15(25-16)10-1-4-12(5-2-10)24-9-23/h1-9H
InChIKeyWXFOELQGIKAOMP-UHFFFAOYSA-N
XLogP5.22
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate?
The IUPAC name of [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate (CID 171457402) is [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate.
What is the SMILES notation for [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate?
The canonical SMILES for [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate is O=COc1ccc(-c2cnc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1.
What is the InChIKey of [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate?
The InChIKey is WXFOELQGIKAOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3NO3/c18-14-6-3-11(17(19,20)21)7-13(14)16-22-8-15(25-16)10-1-4-12(5-2-10)24-9-23/h1-9H.
What are the key properties of [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate?
[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate has a molecular weight of 367.71 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate is sourced from PubChem (CID 171457402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).