4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

C21H20F3NO3 — CID 141180512

IUPAC4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCc1cccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C(C)C)c1
InChIInChI=1S/C21H20F3NO3/c1-13(2)20-17(12-26-15-8-6-7-14(3)11-15)19(25-28-20)16-9-4-5-10-18(16)27-21(22,23)24/h4-11,13H,12H2,1-3H3
InChIKeyOLYMOGTYAGVRMG-UHFFFAOYSA-N
MW391.39 g/mol
LogP6.25
Rot. Bonds6

About 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 141180512) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID141180512
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCc1cccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C(C)C)c1
InChIInChI=1S/C21H20F3NO3/c1-13(2)20-17(12-26-15-8-6-7-14(3)11-15)19(25-28-20)16-9-4-5-10-18(16)27-21(22,23)24/h4-11,13H,12H2,1-3H3
InChIKeyOLYMOGTYAGVRMG-UHFFFAOYSA-N
XLogP6.25
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 174559804
4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid
CID 10347625
1-[3-[2-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175512589
3-[[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
CID 69211134
4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid
CID 25204835
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138601944
4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 159123521
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 46523131
[5-propyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methanol
CID 68722614
5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole
CID 141180501
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 141180512) is 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is Cc1cccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C(C)C)c1.
What is the InChIKey of 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is OLYMOGTYAGVRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-13(2)20-17(12-26-15-8-6-7-14(3)11-15)19(25-28-20)16-9-4-5-10-18(16)27-21(22,23)24/h4-11,13H,12H2,1-3H3.
What are the key properties of 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 391.39 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 141180512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).