ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate

C23H22F3NO6S — CID 69473230

IUPACethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)Cc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C23H22F3NO6S/c1-4-31-21(28)12-32-19-10-9-18(11-14(19)2)34(29,30)13-20-15(3)27-22(33-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3
InChIKeyZANXGZZIYNRIKI-UHFFFAOYSA-N
MW497.49 g/mol
LogP4.89
Rot. Bonds8

About ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate

ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate (PubChem CID 69473230) has the molecular formula C23H22F3NO6S and a molecular weight of 497.49 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate
PubChem CID69473230
Molecular FormulaC23H22F3NO6S
Molecular Weight497.49 g/mol
Exact Mass497.11
IUPAC Nameethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)Cc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C23H22F3NO6S/c1-4-31-21(28)12-32-19-10-9-18(11-14(19)2)34(29,30)13-20-15(3)27-22(33-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3
InChIKeyZANXGZZIYNRIKI-UHFFFAOYSA-N
XLogP4.89
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 58622892
ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate
CID 58639145
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate
CID 23563116
ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
CID 58629882
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
CID 155549053
5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 174698840
ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24948819
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate (CID 69473230) is ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)Cc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate?
The InChIKey is ZANXGZZIYNRIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO6S/c1-4-31-21(28)12-32-19-10-9-18(11-14(19)2)34(29,30)13-20-15(3)27-22(33-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate?
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate has a molecular weight of 497.49 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate is sourced from PubChem (CID 69473230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).