methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate

C21H16Cl2F3NO5 — CID 58200068

IUPACmethyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1COC(C)=O
InChIInChI=1S/C21H16Cl2F3NO5/c1-11(28)31-10-13-5-12(3-4-17(13)19(29)30-2)18-9-20(32-27-18,21(24,25)26)14-6-15(22)8-16(23)7-14/h3-8H,9-10H2,1-2H3
InChIKeyCNOAUFBJUQOISA-UHFFFAOYSA-N
MW490.26 g/mol
LogP5.43
Rot. Bonds5

About methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate

methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate (PubChem CID 58200068) has the molecular formula C21H16Cl2F3NO5 and a molecular weight of 490.26 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
PubChem CID58200068
Molecular FormulaC21H16Cl2F3NO5
Molecular Weight490.26 g/mol
Exact Mass489.04
IUPAC Namemethyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1COC(C)=O
InChIInChI=1S/C21H16Cl2F3NO5/c1-11(28)31-10-13-5-12(3-4-17(13)19(29)30-2)18-9-20(32-27-18,21(24,25)26)14-6-15(22)8-16(23)7-14/h3-8H,9-10H2,1-2H3
InChIKeyCNOAUFBJUQOISA-UHFFFAOYSA-N
XLogP5.43
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.26
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate (CID 58200068) is methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1COC(C)=O.
What is the InChIKey of methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The InChIKey is CNOAUFBJUQOISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO5/c1-11(28)31-10-13-5-12(3-4-17(13)19(29)30-2)18-9-20(32-27-18,21(24,25)26)14-6-15(22)8-16(23)7-14/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate has a molecular weight of 490.26 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 58200068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).