methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate

C20H15ClF3NO4 — CID 155145903

IUPACmethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate
SMILESCOC(=O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(-c2cnc(C)o2)c1
InChIInChI=1S/C20H15ClF3NO4/c1-11-25-9-18(29-11)13-5-12(6-14(7-13)19(26)27-2)10-28-17-4-3-15(8-16(17)21)20(22,23)24/h3-9H,10H2,1-2H3
InChIKeyXSORXPWTKFXUBT-UHFFFAOYSA-N
MW425.79 g/mol
LogP5.69
Rot. Bonds5

About methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate

methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate (PubChem CID 155145903) has the molecular formula C20H15ClF3NO4 and a molecular weight of 425.79 g/mol. Its IUPAC name is methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate
PubChem CID155145903
Molecular FormulaC20H15ClF3NO4
Molecular Weight425.79 g/mol
Exact Mass425.06
IUPAC Namemethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate
SMILESCOC(=O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(-c2cnc(C)o2)c1
InChIInChI=1S/C20H15ClF3NO4/c1-11-25-9-18(29-11)13-5-12(6-14(7-13)19(26)27-2)10-28-17-4-3-15(8-16(17)21)20(22,23)24/h3-9H,10H2,1-2H3
InChIKeyXSORXPWTKFXUBT-UHFFFAOYSA-N
XLogP5.69
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate with MolForge

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Related Compounds

4-[5-(3,5-Dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid
CID 155540995
3-[4-[[5-(3-Chlorophenyl)-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid
CID 86803183
5-[4-(4-Chlorophenoxy)phenyl]-1,3-oxazole
CID 177376750
2-Benzyl-5-(3-fluoro-4-methoxyphenyl)-1,3-oxazole
CID 57230092
Ethyl 5-(4-(trifluoromethoxy)phenyl)oxazole-2-carboxylate
CID 86711946
2-(Difluoromethyl)-5-(4-methoxyphenyl)-1,3-oxazole
CID 154455191
(2,4,6-Trichlorophenyl) 2-fluoro-3-(1,3-oxazol-5-yl)benzoate
CID 154659716
3-[[2-Chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid
CID 155146059
5-(3-Chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole
CID 158433282
Methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate
CID 159781603
[4-[5-[2-Chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]phenyl] formate
CID 171457374
[4-[2-[2-Chloro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]phenyl] formate
CID 171457402

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate?
The IUPAC name of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate (CID 155145903) is methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate.
What is the SMILES notation for methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate?
The canonical SMILES for methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate is COC(=O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(-c2cnc(C)o2)c1.
What is the InChIKey of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate?
The InChIKey is XSORXPWTKFXUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO4/c1-11-25-9-18(29-11)13-5-12(6-14(7-13)19(26)27-2)10-28-17-4-3-15(8-16(17)21)20(22,23)24/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate?
methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate has a molecular weight of 425.79 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate is sourced from PubChem (CID 155145903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).