methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate

C17H12F2N2O3 — CID 139434477

IUPACmethyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(Nc3cc(F)ccc3F)o2)cc1
InChIInChI=1S/C17H12F2N2O3/c1-23-16(22)11-4-2-10(3-5-11)15-9-20-17(24-15)21-14-8-12(18)6-7-13(14)19/h2-9H,1H3,(H,20,21)
InChIKeyWTWKFHJUBZQGLZ-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.15
Rot. Bonds4

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

methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate (PubChem CID 139434477) has the molecular formula C17H12F2N2O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate
PubChem CID139434477
Molecular FormulaC17H12F2N2O3
Molecular Weight330.29 g/mol
Exact Mass330.08
IUPAC Namemethyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(Nc3cc(F)ccc3F)o2)cc1
InChIInChI=1S/C17H12F2N2O3/c1-23-16(22)11-4-2-10(3-5-11)15-9-20-17(24-15)21-14-8-12(18)6-7-13(14)19/h2-9H,1H3,(H,20,21)
InChIKeyWTWKFHJUBZQGLZ-UHFFFAOYSA-N
XLogP4.15
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate (CID 139434477) is methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate is COC(=O)c1ccc(-c2cnc(Nc3cc(F)ccc3F)o2)cc1.
What is the InChIKey of methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate?
The InChIKey is WTWKFHJUBZQGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3/c1-23-16(22)11-4-2-10(3-5-11)15-9-20-17(24-15)21-14-8-12(18)6-7-13(14)19/h2-9H,1H3,(H,20,21).
What are the key properties of methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate?
methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate has a molecular weight of 330.29 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,5-difluoroanilino)-1,3-oxazol-5-yl]benzoate is sourced from PubChem (CID 139434477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).