[5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate

C22H14Br2F4N2O5 — CID 163744164

IUPAC[5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(F)cc(Br)cc2F)on1.OCc1cc(-c2c(F)cc(Br)cc2F)on1
InChIInChI=1S/C12H8BrF2NO3.C10H6BrF2NO2/c1-2-18-12(17)9-5-10(19-16-9)11-7(14)3-6(13)4-8(11)15;11-5-1-7(12)10(8(13)2-5)9-3-6(4-15)14-16-9/h3-5H,2H2,1H3;1-3,15H,4H2
InChIKeyLKJIBDFNPYWDNL-UHFFFAOYSA-N
MW622.16 g/mol
LogP6.43
Rot. Bonds5

About [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate

[5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate (PubChem CID 163744164) has the molecular formula C22H14Br2F4N2O5 and a molecular weight of 622.16 g/mol. Its IUPAC name is [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate
PubChem CID163744164
Molecular FormulaC22H14Br2F4N2O5
Molecular Weight622.16 g/mol
Exact Mass619.92
IUPAC Name[5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(F)cc(Br)cc2F)on1.OCc1cc(-c2c(F)cc(Br)cc2F)on1
InChIInChI=1S/C12H8BrF2NO3.C10H6BrF2NO2/c1-2-18-12(17)9-5-10(19-16-9)11-7(14)3-6(13)4-8(11)15;11-5-1-7(12)10(8(13)2-5)9-3-6(4-15)14-16-9/h3-5H,2H2,1H3;1-3,15H,4H2
InChIKeyLKJIBDFNPYWDNL-UHFFFAOYSA-N
XLogP6.43
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.16
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate (CID 163744164) is [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2c(F)cc(Br)cc2F)on1.OCc1cc(-c2c(F)cc(Br)cc2F)on1.
What is the InChIKey of [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is LKJIBDFNPYWDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO3.C10H6BrF2NO2/c1-2-18-12(17)9-5-10(19-16-9)11-7(14)3-6(13)4-8(11)15;11-5-1-7(12)10(8(13)2-5)9-3-6(4-15)14-16-9/h3-5H,2H2,1H3;1-3,15H,4H2.
What are the key properties of [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate?
[5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 622.16 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromo-2,6-difluorophenyl)-1,2-oxazol-3-yl]methanol;ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 163744164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).