5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole

C21H19ClF3NO2 — CID 70639205

IUPAC5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole
SMILESCc1ccc(OCc2oc(CCc3ccc(C(F)(F)F)cc3)nc2C)cc1Cl
InChIInChI=1S/C21H19ClF3NO2/c1-13-3-9-17(11-18(13)22)27-12-19-14(2)26-20(28-19)10-6-15-4-7-16(8-5-15)21(23,24)25/h3-5,7-9,11H,6,10,12H2,1-2H3
InChIKeyLFFPCCZMLGEBNY-UHFFFAOYSA-N
MW409.84 g/mol
LogP6.33
Rot. Bonds6

About 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole

5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole (PubChem CID 70639205) has the molecular formula C21H19ClF3NO2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole
PubChem CID70639205
Molecular FormulaC21H19ClF3NO2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole
SMILESCc1ccc(OCc2oc(CCc3ccc(C(F)(F)F)cc3)nc2C)cc1Cl
InChIInChI=1S/C21H19ClF3NO2/c1-13-3-9-17(11-18(13)22)27-12-19-14(2)26-20(28-19)10-6-15-4-7-16(8-5-15)21(23,24)25/h3-5,7-9,11H,6,10,12H2,1-2H3
InChIKeyLFFPCCZMLGEBNY-UHFFFAOYSA-N
XLogP6.33
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole?
The IUPAC name of 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole (CID 70639205) is 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole.
What is the SMILES notation for 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole?
The canonical SMILES for 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole is Cc1ccc(OCc2oc(CCc3ccc(C(F)(F)F)cc3)nc2C)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole?
The InChIKey is LFFPCCZMLGEBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO2/c1-13-3-9-17(11-18(13)22)27-12-19-14(2)26-20(28-19)10-6-15-4-7-16(8-5-15)21(23,24)25/h3-5,7-9,11H,6,10,12H2,1-2H3.
What are the key properties of 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole?
5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole has a molecular weight of 409.84 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methylphenoxy)methyl]-4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole is sourced from PubChem (CID 70639205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).